# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co2Cl2bbta_2mbarNO_298K
_database_code_depnum_ccdc_archive 'CCDC 2098007'
loop_
_audit_author_name
_audit_author_address
'Julia Oktawiec'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;

_vrf_PLAT601_Co2Cl2bbta_2mbarNO_298K 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        611 Ang**3
RESPONSE: This amount of solvent accessible voids is common for desolvated
and highly porous materials, of this framework is one.
;

_chemical_name_common            Co2Cl2bbta_2mbarNO_298K
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H Cl Co N3.80, 0.398(O2)'
_chemical_formula_sum            'C3 H Cl Co N3.80 O0.80'
_chemical_melting_point          ?
_chemical_formula_weight         197.31


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source

C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# 1. POWDER SPECIMEN AND CRYSTAL DATA

_exptl_crystal_colour            brown
_exptl_crystal_description       powder
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         ?
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_h-m   'R -3 m'
_symmetry_Int_Tables_number      166
_space_group_name_Hall           '-R 3 2"'
_chemical_absolute_configuration ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.45411
_diffrn_source_type              ?
_cell_measurement_temperature    298
_cell_length_a                   24.48533(39)
_cell_length_b                   24.48533(39)
_cell_length_c                   8.30560(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4312.35(16)
_cell_formula_units_Z            18

loop_
_symmetry_equiv_pos_as_xyz
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, z'
'-x+y, y, z'
'-y, -x, z'
'-y, x-y, z'
'y, -x+y, -z'
'y, x, -z'
'x-y, -y, -z'
'x-y, x, -z'
'x, y, z'
'x, x-y, z'
'-x-1/3, -x+y+1/3, -z+1/3'
'-x-1/3, -y+1/3, -z+1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-x+y-1/3, y+1/3, z+1/3'
'-y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'y-1/3, -x+y+1/3, -z+1/3'
'y-1/3, x+1/3, -z+1/3'
'x-y-1/3, -y+1/3, -z+1/3'
'x-y-1/3, x+1/3, -z+1/3'
'x-1/3, y+1/3, z+1/3'
'x-1/3, x-y+1/3, z+1/3'
'-x+1/3, -x+y-1/3, -z-1/3'
'-x+1/3, -y-1/3, -z-1/3'
'-x+y+1/3, -x-1/3, z-1/3'
'-x+y+1/3, y-1/3, z-1/3'
'-y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'y+1/3, -x+y-1/3, -z-1/3'
'y+1/3, x-1/3, -z-1/3'
'x-y+1/3, -y-1/3, -z-1/3'
'x-y+1/3, x-1/3, -z-1/3'
'x+1/3, y-1/3, z-1/3'
'x+1/3, x-y-1/3, z-1/3'

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              10 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              0.5 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              ? # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
packed powder in flame-sealed borosilicate glass capillary
;
_pd_spec_mount_mode              transmission # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   cylinder # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  brown # use ICDD colour descriptions


# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================
# 2. EXPERIMENTAL DATA


_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.



_pd_instr_location               
; Advanced Photon Source, Argonne National Laboratory
;

_diffrn_source_target            ?
_diffrn_measurement_device_type  custom
_diffrn_detector_type            'Perkin Elmer a-Si Flat Panel'
_pd_meas_scan_method             fixed
# options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_monochromator  'DCM Si(111)'

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        2999
_pd_meas_2theta_range_min        1.0
_pd_meas_2theta_range_max        19.493833
_pd_meas_2theta_range_inc        0.006167


# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_molecular_graphics    ?
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'

#==============================================================================

# 3. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.
_pd_proc_ls_special_details      
;
  
        
;
# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     March-Dollase
_pd_proc_ls_prof_R_factor        0.027
_pd_proc_ls_prof_wR_factor       0.037
_pd_proc_ls_prof_wR_expected     0.022
_refine_ls_R_I_factor            0.010


_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_number_constraints    7
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   1.68

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        1.500
_pd_proc_2theta_range_max        19.493833
_pd_proc_2theta_range_inc        0.01

loop_
_pd_proc_wavelength
0.45411

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

#==============================================================================

# 4. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type

Co1 Co 18 0.384160(72) 0.3333333 0.3333333 1 0.096(3) Uiso
Cl1 Cl 18 0.3333333 0.24151(10) 0.1666667 1 0.164(4) Uiso
N2 N 18 0.29698(33) 0.3333333 0.3333333 1 0.038(5) Uiso
N1 N 36 0.25825(15) 0.31331(17) 0.20911(57) 1 0.038(5) Uiso
C1 C 36 0.20879(16) 0.32043(21) 0.25537(53) 1 0.038(5) Uiso
C2 C 18 0.15471(20) 0.30942(39) 0.17466(98) 1 0.038(5) Uiso
H1 H 18 0.146264 0.292529 0.0508384 1 0.038(5) Uiso
N3 N 18 0.20654(33) 0.20654(33) 0 0.7950(83) 0.174(17) Uiso
O1 O 36 0.34258(46) 0.49819(24) 0.57727(76) 0.3975(41) 0.43(4) Uiso

#==============================================================================
#5. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.319(6) 1.555 N
N1 C1 1.362(6) 1.555 N
C1 C2 1.385(9) 1.555 N
Co1 Cl1 2.3921(17) 1.555 N


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Co1 N2 C1 160.65(13) N
Co1 N3 O1 38.42(10) N
N2 N1 Co1 122.2(3) N
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co2OH2bbta_200mbarNO
_database_code_depnum_ccdc_archive 'CCDC 2098010'
loop_
_audit_author_name
_audit_author_address
'Julia Oktawiec'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Co2OH2bbta_200mbarNO 
;
PROBLEM: Short Inter D...A Contact  O2       ..N3       .       1.17 Ang.  
RESPONSE: These atoms are bonding (as in coordinated nitric oxide); this 
distance is consistent with disorder as well as perturbation of the NO bond.
;
_vrf_PLAT601_Co2OH2bbta_200mbarNO 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        571 Ang**3
RESPONSE: This amount of solvent accessible voids is common for desolvated
and highly porous materials, of this framework is one. 
;
_vrf_PLAT341_Co2OH2bbta_200mbarNO 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.01 Ang.  
RESPONSE: This amount of precision is due to the nature of the 
measurement.
;
# end Validation Reply Form

_chemical_name_common            Co2OH2bbta_200mbarNO
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H Co N3.93 O, 1.13(O)'
_chemical_formula_sum            'C3 H Co N3.93 O2.13'
_chemical_melting_point          ?
_chemical_formula_weight         185.15


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source

C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# 1. POWDER SPECIMEN AND CRYSTAL DATA

_exptl_crystal_colour            brown
_exptl_crystal_description       powder
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         ?
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_h-m   'R -3 m'
_symmetry_Int_Tables_number      166
_space_group_name_Hall           '-R 3 2"'
_chemical_absolute_configuration ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.45415
_diffrn_source_type              ?
_cell_measurement_temperature    298
_cell_length_a                   24.56965(90)
_cell_length_b                   24.56965(90)
_cell_length_c                   7.76577(26)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4059.88(33)
_cell_formula_units_Z            18


loop_
_symmetry_equiv_pos_as_xyz
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, z'
'-x+y, y, z'
'-y, -x, z'
'-y, x-y, z'
'y, -x+y, -z'
'y, x, -z'
'x-y, -y, -z'
'x-y, x, -z'
'x, y, z'
'x, x-y, z'
'-x-1/3, -x+y+1/3, -z+1/3'
'-x-1/3, -y+1/3, -z+1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-x+y-1/3, y+1/3, z+1/3'
'-y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'y-1/3, -x+y+1/3, -z+1/3'
'y-1/3, x+1/3, -z+1/3'
'x-y-1/3, -y+1/3, -z+1/3'
'x-y-1/3, x+1/3, -z+1/3'
'x-1/3, y+1/3, z+1/3'
'x-1/3, x-y+1/3, z+1/3'
'-x+1/3, -x+y-1/3, -z-1/3'
'-x+1/3, -y-1/3, -z-1/3'
'-x+y+1/3, -x-1/3, z-1/3'
'-x+y+1/3, y-1/3, z-1/3'
'-y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'y+1/3, -x+y-1/3, -z-1/3'
'y+1/3, x-1/3, -z-1/3'
'x-y+1/3, -y-1/3, -z-1/3'
'x-y+1/3, x-1/3, -z-1/3'
'x+1/3, y-1/3, z-1/3'
'x+1/3, x-y-1/3, z-1/3'

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              10 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              0.5 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              ? # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
packed powder in flame-sealed borosilicate glass capillary
;
_pd_spec_mount_mode              transmission # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   cylinder # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  brown # use ICDD colour descriptions


# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================
# 2. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.



_pd_instr_location               
; Advanced Photon Source, Argonne National Laboratory
;

_diffrn_source_target            ?
_diffrn_measurement_device_type  custom
_diffrn_detector_type            'Perkin Elmer a-Si Flat Panel'
_pd_meas_scan_method             fixed
# options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_monochromator  'DCM Si(111)'

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        2999
_pd_meas_2theta_range_min        0.4
_pd_meas_2theta_range_max        25.179224
_pd_meas_2theta_range_inc        0.008262


# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_molecular_graphics    ?
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'

#==============================================================================

# 3. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
;
  
        
;
# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     March-Dollase
_pd_proc_ls_prof_R_factor        0.024
_pd_proc_ls_prof_wR_factor       0.032
_pd_proc_ls_prof_wR_expected     0.019
_refine_ls_R_I_factor            0.016


_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_number_constraints    8
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   1.75

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        1.500
_pd_proc_2theta_range_max        18.8
_pd_proc_2theta_range_inc        0.008262

loop_
_pd_proc_wavelength
0.45415

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

#==============================================================================

# 4. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type

Co1 Co 18 0.95224(12) 0.3333333 0.3333333 1 0.148(4) Uiso
O1 O 18 1 0.40641(34) 0.5 1 0.090(9) Uiso
N3 N 18 0.2094(10) 0.2094(10) 0 0.933(75) 0.143(5) Uiso
O2 O 36 0.5066(11) 0.6360(10) 0.5608(31) 0.565(32) 0.32(4) Uiso
N1 N 36 0.64831(21) 0.72323(13) 0.46688(68) 1 0.111(8) Uiso
N2 N 18 0.6666667 0.70281(48) 0.3333333 1 0.111(8) Uiso
C1 C 36 0.65693(24) 0.78044(15) 0.42065(67) 1 0.111(8) Uiso
C2 C 18 0.64418(59) 0.82209(29) 0.5078(15) 1 0.111(8) Uiso
H2 H 18 0.145905 0.29181 0.0286705 1 0.111(8) Uiso

#==============================================================================
#5. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.326(9) 1.555 N
N1 C1 1.361(6) 1.555 N
C1 C2 1.387(9) 1.555 N
Co1 O1 2.042(5) 1.555 N


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Co1 N1 C1 141.3(3) N
Co1 N3 O2 66.7(2) N
N2 N1 Co1 47.5(3) N
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co2Cl2bbta_2mbarNO_100K
_database_code_depnum_ccdc_archive 'CCDC 2098009'
loop_
_audit_author_name
_audit_author_address
'Julia Oktawiec'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;

_vrf_PLAT601_Co2Cl2bbta_2mbarNO_100K 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        590 Ang**3
RESPONSE: This amount of solvent accessible voids is common for desolvated
and highly porous materials, of this framework is one.
;

_chemical_name_common            Co2Cl2bbta_2mbarNO_100K
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H Cl Co N3.92, 0.459(O2)'
_chemical_formula_sum            'C3 H Cl Co N3.92 O0.92'
_chemical_melting_point          ?
_chemical_formula_weight         200.99


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source

C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# 1. POWDER SPECIMEN AND CRYSTAL DATA

_exptl_crystal_colour            brown
_exptl_crystal_description       powder
_diffrn_ambient_temperature      100
_diffrn_ambient_pressure         ?
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_h-m   'R -3 m'
_symmetry_Int_Tables_number      166
_space_group_name_Hall           '-R 3 2"'
_chemical_absolute_configuration ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.45411
_diffrn_source_type              ?
_cell_measurement_temperature    100
_cell_length_a                   24.43599(63)
_cell_length_b                   24.43599(63)
_cell_length_c                   8.26773(25)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4275.40(25)
_cell_formula_units_Z            18

loop_
_symmetry_equiv_pos_as_xyz
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, z'
'-x+y, y, z'
'-y, -x, z'
'-y, x-y, z'
'y, -x+y, -z'
'y, x, -z'
'x-y, -y, -z'
'x-y, x, -z'
'x, y, z'
'x, x-y, z'
'-x-1/3, -x+y+1/3, -z+1/3'
'-x-1/3, -y+1/3, -z+1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-x+y-1/3, y+1/3, z+1/3'
'-y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'y-1/3, -x+y+1/3, -z+1/3'
'y-1/3, x+1/3, -z+1/3'
'x-y-1/3, -y+1/3, -z+1/3'
'x-y-1/3, x+1/3, -z+1/3'
'x-1/3, y+1/3, z+1/3'
'x-1/3, x-y+1/3, z+1/3'
'-x+1/3, -x+y-1/3, -z-1/3'
'-x+1/3, -y-1/3, -z-1/3'
'-x+y+1/3, -x-1/3, z-1/3'
'-x+y+1/3, y-1/3, z-1/3'
'-y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'y+1/3, -x+y-1/3, -z-1/3'
'y+1/3, x-1/3, -z-1/3'
'x-y+1/3, -y-1/3, -z-1/3'
'x-y+1/3, x-1/3, -z-1/3'
'x+1/3, y-1/3, z-1/3'
'x+1/3, x-y-1/3, z-1/3'

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              10 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              0.5 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              ? # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
packed powder in flame-sealed borosilicate glass capillary
;
_pd_spec_mount_mode              transmission # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   cylinder # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  brown # use ICDD colour descriptions


# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================
# 2. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.



_pd_instr_location               
; Advanced Photon Source, Argonne National Laboratory
;

_diffrn_source_target            ?
_diffrn_measurement_device_type  custom
_diffrn_detector_type            'Perkin Elmer a-Si Flat Panel'
_pd_meas_scan_method             fixed
# options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_monochromator  'DCM Si(111)'

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        2999
_pd_meas_2theta_range_min        1.0
_pd_meas_2theta_range_max        19.493833
_pd_meas_2theta_range_inc        0.006167


# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_molecular_graphics    ?
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'

#==============================================================================

# 3. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.
_pd_proc_ls_special_details      
;
  
        
;
# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     March-Dollase
_pd_proc_ls_prof_R_factor        0.036
_pd_proc_ls_prof_wR_factor       0.051
_pd_proc_ls_prof_wR_expected     0.022
_refine_ls_R_I_factor            0.011


_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_number_constraints    8
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   2.31

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        1.500
_pd_proc_2theta_range_max        19.493833
_pd_proc_2theta_range_inc        0.01

loop_
_pd_proc_wavelength
0.45411

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

#==============================================================================

# 4. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type

Co1 Co 18 0.38467(10) 0.3333333 0.3333333 1 0.066(4) Uiso
Cl1 Cl 18 0.3333333 0.24187(14) 0.1666667 1 0.124(6) Uiso
N2 N 18 0.29657(20) 0.3333333 0.3333333 1 0.020(6) Uiso
N1 N 36 0.25837(12) 0.31366(20) 0.20520(39) 1 0.020(6) Uiso
C1 C 36 0.20772(14) 0.31881(25) 0.25629(75) 1 0.020(6) Uiso
C2 C 18 0.15412(27) 0.30824(53) 0.1739(13) 1 0.020(6) Uiso
H1 H 18 0.18962 0.37924 0.613862 1 0.020(6) Uiso
N3 N 18 0.20542(79) 0.20542(79) 0 0.918(12) 0.178(3) Uiso
O2 O 36 0.33962(98) 0.49909(84) 0.5759(27) 0.4588(62) 0.53(5) Uiso


#==============================================================================
#5. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.333(4) 1.555 N
N1 C1 1.371(6) 1.555 N
C1 C2 1.382(11) 1.555 N
Co1 Cl1 2.380(2) 1.555 N


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Co1 N2 C1 160.47(18) N
Co1 N3 O2 39.1(2) N
N1 N2 Co1 121.4(2) N
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co2OH2bbta_2mbarNO_100K
_database_code_depnum_ccdc_archive 'CCDC 2098008'
loop_
_audit_author_name
_audit_author_address
'Julia Oktawiec'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;

_vrf_PLAT430_Co2OH2bbta_2mbarNO_100K 
;
PROBLEM: Short Inter D...A Contact  O2       ..O2       .       1.77 Ang.  
RESPONSE: This oxygen corresponds to a disordered adduct that is partially 
occupied, so the observed short contact is not a true bond (but rather 
disorder). 
;
_vrf_PLAT601_Co2OH2bbta_2mbarNO_100K 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        581 Ang**3
RESPONSE: This amount of solvent accessible voids is common for desolvated
and highly porous materials, of this framework is one.
;
_vrf_PLAT077_Co2OH2bbta_2mbarNO_100K 
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: Nitric oxide is only partially occupying the metal centers of the
framework, leading to the observed non-integer value. 
;

_chemical_name_common            Co2OH2bbta_2mbarNO_298K
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H Co N3.92 O, 0.916(O)'
_chemical_formula_sum            'C3 H Co N3.92 O1.92'
_chemical_melting_point          ?
_chemical_formula_weight         181.49


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source

C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# 1. POWDER SPECIMEN AND CRYSTAL DATA

_exptl_crystal_colour            brown
_exptl_crystal_description       powder
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         ?
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_h-m   'R -3 m'
_symmetry_Int_Tables_number      166
_space_group_name_Hall           '-R 3 2"'
_chemical_absolute_configuration ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.45411
_diffrn_source_type              ?
_cell_measurement_temperature    298
_cell_length_a                   24.72027(70)
_cell_length_b                   24.72027(70)
_cell_length_c                   7.75102(20)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4102.00(25)
_cell_formula_units_Z            18

loop_
_symmetry_equiv_pos_as_xyz
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, z'
'-x+y, y, z'
'-y, -x, z'
'-y, x-y, z'
'y, -x+y, -z'
'y, x, -z'
'x-y, -y, -z'
'x-y, x, -z'
'x, y, z'
'x, x-y, z'
'-x-1/3, -x+y+1/3, -z+1/3'
'-x-1/3, -y+1/3, -z+1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-x+y-1/3, y+1/3, z+1/3'
'-y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'y-1/3, -x+y+1/3, -z+1/3'
'y-1/3, x+1/3, -z+1/3'
'x-y-1/3, -y+1/3, -z+1/3'
'x-y-1/3, x+1/3, -z+1/3'
'x-1/3, y+1/3, z+1/3'
'x-1/3, x-y+1/3, z+1/3'
'-x+1/3, -x+y-1/3, -z-1/3'
'-x+1/3, -y-1/3, -z-1/3'
'-x+y+1/3, -x-1/3, z-1/3'
'-x+y+1/3, y-1/3, z-1/3'
'-y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'y+1/3, -x+y-1/3, -z-1/3'
'y+1/3, x-1/3, -z-1/3'
'x-y+1/3, -y-1/3, -z-1/3'
'x-y+1/3, x-1/3, -z-1/3'
'x+1/3, y-1/3, z-1/3'
'x+1/3, x-y-1/3, z-1/3'

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              10 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              0.5 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              ? # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
packed powder in flame-sealed borosilicate glass capillary
;
_pd_spec_mount_mode              transmission # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   cylinder # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  brown # use ICDD colour descriptions


# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================
# 2. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.



_pd_instr_location               
; Advanced Photon Source, Argonne National Laboratory
;

_diffrn_source_target            ?
_diffrn_measurement_device_type  custom
_diffrn_detector_type            'Perkin Elmer a-Si Flat Panel'
_pd_meas_scan_method             fixed
# options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_monochromator  'DCM Si(111)'

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        2999
_pd_meas_2theta_range_min        1.0
_pd_meas_2theta_range_max        19.493833
_pd_meas_2theta_range_inc        0.006167


# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_molecular_graphics    ?
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'

#==============================================================================

# 3. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
;
  
        
;
# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.028
_pd_proc_ls_prof_wR_factor       0.037
_pd_proc_ls_prof_wR_expected     0.022
_refine_ls_R_I_factor            0.010


_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_number_constraints    8
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   1.70

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        1.500
_pd_proc_2theta_range_max        19.493833
_pd_proc_2theta_range_inc        0.01

loop_
_pd_proc_wavelength
0.45411

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

#==============================================================================

# 4. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type

Co1 Co 18 0.952900(81) 0.3333333 0.3333333 1 0.132(3) Uiso
O1 O 18 1 0.40435(24) 0.5 1 0.059(8) Uiso
N1 N 36 0.64873(25) 0.72379(25) 0.46582(67) 1 0.094(6) Uiso
N2 N 18 0.6666667 0.70164(37) 0.3333333 1 0.094(6) Uiso
N3 N 18 0.21082(63) 0.21082(63) 0 0.9160(92) 0.169(15) Uiso
O2 O 36 0.50312(65) 0.64175(62) 0.5753(16) 0.4580(46) 0.41(3) Uiso
C1 C 36 0.65810(26) 0.78116(24) 0.42112(32) 1 0.094(6) Uiso
C2 C 18 0.64462(31) 0.82231(16) 0.50611(55) 1 0.094(6) Uiso
H2 H 18 0.145438 0.290876 0.0318658 1 0.094(6) Uiso

#==============================================================================
#5. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.339(9) 1.555 N
N1 C1 1.363(9) 1.555 N
C1 C2 1.385(8) 1.555 N
Co1 O1 2.016(3) 1.555 N


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Co1 N1 C1 140.9(5) N
Co1 N3 O2 67.86(13) N
N2 N1 Co1 46.1(4) N
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co2OH2bbta_2mbarNO_100K_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2098011'
loop_
_audit_author_name
_audit_author_address
'Julia Oktawiec'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;

_vrf_PLAT601_Co2OH2bbta_2mbarNO_100K 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        574 Ang**3
RESPONSE: This amount of solvent accessible voids is common for desolvated
and highly porous materials, of this framework is one.
;

_chemical_name_common            Co2OH2bbta_2mbarNO_100K
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H Co N3.92 O, 0.923(O)'
_chemical_formula_sum            'C3 H Co N3.92 O1.92'
_chemical_melting_point          ?
_chemical_formula_weight         181.70


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source

C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# 1. POWDER SPECIMEN AND CRYSTAL DATA

_exptl_crystal_colour            brown
_exptl_crystal_description       powder
_diffrn_ambient_temperature      100
_diffrn_ambient_pressure         ?
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_h-m   'R -3 m'
_symmetry_Int_Tables_number      166
_space_group_name_Hall           '-R 3 2"'
_chemical_absolute_configuration ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.45411
_diffrn_source_type              ?
_cell_measurement_temperature    100
_cell_length_a                   24.68700(76)
_cell_length_b                   24.68700(76)
_cell_length_c                   7.71491(22)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4071.91(28)
_cell_formula_units_Z            18

loop_
_symmetry_equiv_pos_as_xyz
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, z'
'-x+y, y, z'
'-y, -x, z'
'-y, x-y, z'
'y, -x+y, -z'
'y, x, -z'
'x-y, -y, -z'
'x-y, x, -z'
'x, y, z'
'x, x-y, z'
'-x-1/3, -x+y+1/3, -z+1/3'
'-x-1/3, -y+1/3, -z+1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-x+y-1/3, y+1/3, z+1/3'
'-y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'y-1/3, -x+y+1/3, -z+1/3'
'y-1/3, x+1/3, -z+1/3'
'x-y-1/3, -y+1/3, -z+1/3'
'x-y-1/3, x+1/3, -z+1/3'
'x-1/3, y+1/3, z+1/3'
'x-1/3, x-y+1/3, z+1/3'
'-x+1/3, -x+y-1/3, -z-1/3'
'-x+1/3, -y-1/3, -z-1/3'
'-x+y+1/3, -x-1/3, z-1/3'
'-x+y+1/3, y-1/3, z-1/3'
'-y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'y+1/3, -x+y-1/3, -z-1/3'
'y+1/3, x-1/3, -z-1/3'
'x-y+1/3, -y-1/3, -z-1/3'
'x-y+1/3, x-1/3, -z-1/3'
'x+1/3, y-1/3, z-1/3'
'x+1/3, x-y-1/3, z-1/3'

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              10 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              0.5 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              ? # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
packed powder in flame-sealed borosilicate glass capillary
;
_pd_spec_mount_mode              transmission # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   cylinder # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  brown # use ICDD colour descriptions


# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================
# 2. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.



_pd_instr_location               
; Advanced Photon Source, Argonne National Laboratory
;

_diffrn_source_target            ?
_diffrn_measurement_device_type  custom
_diffrn_detector_type            'Perkin Elmer a-Si Flat Panel'
_pd_meas_scan_method             fixed
# options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_monochromator  'DCM Si(111)'

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        2999
_pd_meas_2theta_range_min        1.0
_pd_meas_2theta_range_max        19.493833
_pd_meas_2theta_range_inc        0.006167


# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_molecular_graphics    ?
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'

#==============================================================================

# 3. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
;
  
        
;
# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     March-Dollase
_pd_proc_ls_prof_R_factor        0.029
_pd_proc_ls_prof_wR_factor       0.038
_pd_proc_ls_prof_wR_expected     0.022
_refine_ls_R_I_factor            0.012


_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_number_constraints    8
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   1.77

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        1.500
_pd_proc_2theta_range_max        19.493833
_pd_proc_2theta_range_inc        0.01

loop_
_pd_proc_wavelength
0.45411

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

#==============================================================================

# 4. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type

Co1 Co 18 0.953070(78) 0.3333333 0.3333333 1 0.119(3) Uiso
O1 O 18 1 0.40419(24) 0.5 1 0.057(8) Uiso
N1 N 36 0.64831(24) 0.72323(25) 0.46688(64) 1 0.070(6) Uiso
N2 N 18 0.6666667 0.70153(37) 0.3333333 1 0.070(6) Uiso
N3 N 18 0.21063(57) 0.21063(57) 0 0.9231(88) 0.115(14) Uiso
O2 O 36 0.50242(60) 0.64095(58) 0.5724(15) 0.4616(44) 0.31(3) Uiso
C1 C 36 0.65693(21) 0.78044(13) 0.42065(32) 1 0.070(6) Uiso
C2 C 18 0.64418(21) 0.82209(11) 0.50783(56) 1 0.070(6) Uiso
H2 H 18 0.187476 0.374952 0.63865 1 0.070(6) Uiso

#==============================================================================
#5. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.341(7) 1.555 N
N1 C1 1.366(7) 1.555 N
C1 C2 1.3901(9) 1.555 N
Co1 O1 2.007(3) 1.555 N


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Co1 N1 C1 141.3(3) N
Co1 N3 O2 67.87(12) N
N2 N1 Co1 46.3(3) N
