# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NicoCaCl2
_chemical_formula_sum            'Ca1 Cl2 C6 H6 N2 O1'
_chemical_formula_weight         233.1100
_chemical_formula_moiety         'Ca1 Cl2 C6 H6 N2 O1'

_chemical_name_mineral           ??
_cell_length_a                   18.1964(7)
_cell_length_b                   8.1426(3)
_cell_length_c                   3.9569(1)
_cell_angle_alpha                90
_cell_angle_beta                 124.043(2)
_cell_angle_gamma                90
_cell_volume                     485.79(3)
_exptl_crystal_density_diffrn    1.594
_cell_measurement_temperature    293

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P1n1
_cell_formula_units_Z            2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_exptl_crystal_colour            white

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_monochromator  none
_diffrn_measurement_device_type  
;
 Panalytical X'pert in Debye-Scherrer geometry
;

_computing_data_collection       'Highscore plus'
_computing_cell_refinement       'Topas (Coelho ,2007)'

_computing_structure_solution    'DASH (David, Shankland, 2006)'
_computing_structure_refinement  'Topas (Coelho ,2007)'


_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        70

_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_pref_orient_corr     
;
Spherical Harmonics
;


_pd_proc_ls_prof_R_factor        0.06280
_pd_proc_ls_prof_wR_factor       0.08477
_pd_proc_ls_prof_wR_expected     0.06938

_refine_ls_goodness_of_fit_all   1.222


_pd_spec_mount_mode              transmission
_pd_spec_mounting                
;
0.5 mm borosilicate glass capillary
;
_pd_spec_shape                   cylinder
_refine_ls_hydrogen_treatment    constr




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_B_iso_or_equiv
C3 C 1 0.12104(12) 0.48141(18) 0.98511(75) 1 3.02(43)
C2 C 1 0.141790(90) 0.31584(15) 1.05204(50) 1 3.02(43)
C1 C 1 0.07615(11) 0.20803(19) 0.78949(79) 1 3.02(43)
N7 N 1 -0.00505(15) 0.25567(18) 0.4857(13) 1 4.35(72)
C5 C 1 -0.02327(18) 0.41508(17) 0.4287(14) 1 3.02(43)
C6 C 1 0.23085(12) 0.26058(18) 1.39172(79) 1 3.02(43)
C4 C 1 0.03743(13) 0.53293(19) 0.66721(93) 1 3.02(43)
O9 O 1 0.24841(32) 0.11560(22) 1.4268(14) 1 3.75(70)
N8 N 1 0.28890(17) 0.37395(28) 1.6364(16) 1 4.35(72)
Ca1 Ca+2 1 0.8564(11) 0.0737(10) -0.8771(44) 1 2.29(22)
Cl1 Cl-1 1 0.4361(12) -0.8917(11) 0.3379(58) 1 3.38(32)
Cl2 Cl-1 1 0.78163(92) -0.7483(14) -0.5670(51) 1 4.45(32)
H1 H 1 -0.089424 0.453494 0.181259 1 4.78(49)
H2 H 1 0.0208645 0.662918 0.61018 1 4.78(49)
H3 H 1 0.170769 0.572136 1.18369 1 4.78(49)
H4 H 1 0.0909622 0.0771404 0.830731 1 4.78(49)
H5 H 1 0.350465 0.34016 1.8719 1 7.43(85)
H6 H 1 0.271745 0.494471 1.58809 1 7.43(85)
_database_code_depnum_ccdc_archive 'CCDC 990169'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cacl2_nico_4h2o
_chemical_formula_sum            ' C6 H14 Ca1 Cl2 N2 O5'
_chemical_formula_weight         305.17
_chemical_formula_moiety         'Ca1 Cl2 C6 H14 N2 O5'
_chemical_name_mineral           ??
_cell_length_a                   17.5215(6)
_cell_length_b                   11.4158(4)
_cell_length_c                   6.7943(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1359.00(8)
_exptl_crystal_density_diffrn    1.491
_cell_measurement_temperature    293
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna21
_cell_formula_units_Z            4

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z'
_exptl_crystal_colour            white

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_monochromator  none
_diffrn_measurement_device_type  
;
 Panalytical X'pert in Debye-Scherrer geometry
;

_computing_data_collection       'Highscore plus'
_computing_cell_refinement       'Topas (Coelho ,2007)'

_computing_structure_solution    'DASH (David, Shankland, 2006)'
_computing_structure_refinement  'Topas (Coelho ,2007)'


_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        70

_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_pref_orient_corr     
;
Spherical Harmonics
;


_pd_proc_ls_prof_R_factor        0.05442
_pd_proc_ls_prof_wR_factor       0.07531
_pd_proc_ls_prof_wR_expected     0.05157
_refine_ls_R_I_factor            0.03117

_refine_ls_goodness_of_fit_all   1.460


_pd_spec_mount_mode              transmission
_pd_spec_mounting                
;
0.5 mm borosilicate glass capillary
;
_pd_spec_shape                   cylinder
_refine_ls_hydrogen_treatment    constr



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_B_iso_or_equiv
Ca2 Ca+2 1 0.81515(33) 0.69539(34) 0.2134(19) 1 1.14(18)
Cl1 Cl-1 1 0.08384(33) 0.57982(49) 0.2131(23) 1 3.78(19)
C1 C 1 0.623170(92) 0.57139(14) 0.75806(72) 1 1.66(31)
C2 C 1 0.550860(78) 0.52561(11) 0.74727(34) 1 1.66(31)
C3 C 1 0.490450(99) 0.60339(14) 0.74014(68) 1 1.66(31)
C4 C 1 0.504120(94) 0.72358(14) 0.74261(86) 1 1.66(31)
C5 C 1 0.578470(88) 0.76063(15) 0.75388(79) 1 1.66(31)
C6 C 1 0.534110(83) 0.39742(11) 0.74367(60) 1 1.66(31)
N7 N 1 0.637170(96) 0.68686(14) 0.76102(84) 1 1.66(31)
O9 O 1 0.58525(13) 0.32658(24) 0.7511(10) 1 1.66(31)
N8 N 1 0.46156(11) 0.36425(28) 0.7314(11) 1 1.66(31)
O1 O 1 0.9232(10) 0.5520(14) 0.1297(34) 1 7.73(48)
O2 O 1 0.76856(40) 0.7352(14) 0.5616(38) 1 7.73(48)
O3 O 1 0.74250(98) 0.8419(17) 0.0946(36) 1 7.73(48)
O4 O 1 0.8631(12) 0.6599(13) 0.8427(40) 1 7.73(48)
Cl2 Cl-1 1 0.21758(35) 0.99189(45) 0.2319(21) 1 3.78(19)
H3 H 1 0.432141 0.570675 0.732588 1 2.79(36)
H4 H 1 0.457276 0.786143 0.735811 1 2.79(36)
H5 H 1 0.589916 0.854373 0.757117 1 2.79(36)
H1 H 1 0.671342 0.511234 0.764508 1 2.79(36)
H7 H 1 0.448132 0.277776 0.728618 1 2.79(36)
H6 H 1 0.41958 0.425391 0.724811 1 2.79(36)
_database_code_depnum_ccdc_archive 'CCDC 990170'
