# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_NaCB9H10_HT
_database_code_depnum_ccdc_archive 'CCDC 2341503'
loop_
_audit_author_name
_audit_author_address
'Jakob Grinderslev'
;Aarhus University
Denmark
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; NaCB9H10
;
_chemical_name_common            NaCB9H10
_chemical_formula_moiety         NaCB9H10
_chemical_formula_structural     NaCB9H10
_chemical_formula_analytical     NaCB9H10
_chemical_formula_iupac          NaCB9H10
_chemical_formula_sum            NaCB9H10
_chemical_formula_weight         142.38
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
b 2.05450 23.21850 1.33260 1.02100 1.09790 60.34980 0.70680 0.14030 -0.19320
0.00000 0.00100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00200 0.00200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
na 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.42400 0.67600
0.03000 0.02500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P 3 1 c'
_symmetry_space_group_name_Hall  'P 3 -2c'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,z+1/2
x-y,-y,z+1/2
-x,-x+y,z+1/2

_cell_length_a                   6.8407(2)
_cell_length_b                   6.8407(2)
_cell_length_c                   10.8888(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_volume                     441.28(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    294
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # 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                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The 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               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      294
_diffrn_source                   
? # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           Synchrotron
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

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

_pd_meas_number_of_points        4090
_pd_meas_2theta_range_min        0.95408
_pd_meas_2theta_range_max        28.56639
_pd_meas_2theta_range_inc        0.006754

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# 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     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        0.6648
_pd_proc_ls_prof_wR_factor       1.3120
_pd_proc_ls_prof_wR_expected     0.1704

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       4.8770
_pd_proc_ls_prof_cwR_factor      4.3110
_pd_proc_ls_prof_cwR_expected    0.5599

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            59.2791
_pd_proc_ls_prof_echi2           82.6001
_refine_ls_goodness_of_fit_all   82.6001

#  Items related to LS refinement

_refine_ls_R_I_factor            1.6353
_refine_ls_number_reflns         96
_refine_ls_number_parameters     5
_refine_ls_number_restraints     0

# 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        0.9490
_pd_proc_2theta_range_max        28.5614
_pd_proc_2theta_range_inc        0.006754
_pd_proc_wavelength              0.619900

_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     ?

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

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
B1 0.49916 0.44730 0.52006 0.14988 1.00000 Uiso B
B2 0.67051 0.46433 0.65321 0.14988 1.00000 Uiso B
B3 0.47788 0.18006 0.47427 0.14988 1.00000 Uiso B
B4 0.66254 0.43637 0.39308 0.14988 1.00000 Uiso B
B5 0.79939 0.63797 0.52037 0.14988 1.00000 Uiso B
B6 0.41940 0.22939 0.61941 0.14988 1.00000 Uiso B
B7 0.76814 0.25822 0.45642 0.14988 1.00000 Uiso B
B8 0.64769 0.19625 0.60794 0.14988 1.00000 Uiso B
B9 0.90390 0.45875 0.58227 0.14988 1.00000 Uiso B
C1 0.91504 0.52686 0.44016 0.14988 1.00000 Uiso C
H1 0.69500 0.55246 0.75085 0.17521 1.00000 Uiso H
H2 0.38236 0.52883 0.49907 0.17521 1.00000 Uiso H
H3 0.33706 0.02357 0.41708 0.17521 1.00000 Uiso H
H4 0.62885 0.46611 0.28948 0.17521 1.00000 Uiso H
H5 0.88174 0.83780 0.52233 0.17521 1.00000 Uiso H
H6 0.25156 0.12723 0.68021 0.17521 1.00000 Uiso H
H7 0.66614 0.05441 0.66269 0.17521 1.00000 Uiso H
H8 1.07536 0.50241 0.63390 0.17521 1.00000 Uiso H
H9 0.83124 0.14368 0.40679 0.17521 1.00000 Uiso H
H10 1.06763 0.61781 0.38599 0.17521 1.00000 Uiso H
Na1 0.00000 0.00000 1.014(4) 0.14792 0.15642 Uiso Na
Na2 0.66667 0.33333 0.10531 0.14792 0.73900 Uiso Na
Na3 0.46559 0.16335 0.21058 0.14792 0.49683 Uiso Na
Na4 0.05041 -0.0271 0.35519 0.14792 0.20466 Uiso Na

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
