A new carborane scaffold for assembling metal–organic frameworks
Windsor, Hunter J.; Carraro, Thomas J. C.; Walwyn, Robert J.; Rendina, Louis M.; Kepert, Cameron J.; Chemical Communications 61 (2025) 9634–9637; doi:10.1039/D5CC02620B

data_7134610
_publ_section_title
;
 A new carborane scaffold for assembling metal--organic frameworks
;
_journal_issue                   53
_journal_name_full               'Chemical Communications'
_journal_page_first              9634
_journal_page_last               9637
_journal_paper_doi               10.1039/D5CC02620B
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C12 H18 B10 N2'
_chemical_formula_sum            'C12 H18 B10 N2'
_chemical_formula_weight         298.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.299(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7644(3)
_cell_length_b                   10.3772(2)
_cell_length_c                   9.8017(2)
_cell_measurement_reflns_used    12423
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.0700
_cell_measurement_theta_min      2.7750
_cell_volume                     1593.78(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -32.00  24.00   0.50    0.05    --   45.00 -38.00  30.00  112
  2  \w    -28.00  64.00   0.50    0.05    --   45.00 -67.00  13.00  184
  3  \w    -31.00  60.00   0.50    0.05    --   41.71 -67.00  13.00  182
  4  \w    -31.00  60.00   0.50    0.05    --   41.71 -67.00  13.00  182
  5  \w    -32.00  24.00   0.50    0.05    --   45.00 -38.00 -60.00  112
  6  \w    -32.00  24.00   0.50    0.05    --   45.00 -38.00-120.00  112
  7  \w    -14.00  36.00   0.50    0.05    --  -41.71  38.00-120.00  100
  8  \w    -70.00 -29.00   0.50    0.05    -- -103.00  77.00-120.00   82
  9  \w    -70.00 -29.00   0.50    0.05    -- -103.00  77.00 -30.00   82
 10  \w    -70.00 -29.00   0.50    0.05    -- -103.00  77.00   0.00   82
 11  \w    -70.00 -29.00   0.50    0.05    -- -103.00  77.00  30.00   82
 12  \w    -70.00 -29.00   0.50    0.05    -- -103.00  77.00  60.00   82
 13  \w    -70.00 -29.00   0.50    0.05    -- -103.00  77.00 120.00   82
 14  \w    -54.00  33.00   0.50    0.05    --  -41.71  67.00 147.00  174
 15  \w   -101.00 -30.00   0.50    0.05    -- -103.00 126.00  30.00  142
 16  \w   -174.00-102.00   0.50    0.05    -- -103.00 -77.00 150.00  144
 17  \w   -174.00 -99.00   0.50    0.05    -- -103.00 -77.00  90.00  150
 18  \w   -174.00-145.00   0.50    0.05    -- -103.00 -77.00  90.00   58
 19  \w   -174.00 -89.00   0.50    0.05    -- -103.00 -67.00  13.00  170
 20  \w   -174.00 -89.00   0.50    0.05    -- -103.00 -67.00  13.00  170
 21  \w   -144.00 -88.00   0.50    0.05    -- -103.00 -19.00 -60.00  112
 22  \w   -144.00 -88.00   0.50    0.05    -- -103.00 -19.00 -90.00  112
 23  \w   -144.00 -88.00   0.50    0.05    -- -103.00 -19.00-120.00  112
 24  \w   -174.00 -99.00   0.50    0.05    -- -103.00 -77.00 -90.00  150
 25  \w   -174.00 -99.00   0.50    0.05    -- -103.00 -99.00 -30.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0387077000
_diffrn_orient_matrix_UB_12      -0.0191439000
_diffrn_orient_matrix_UB_13      0.1498245000
_diffrn_orient_matrix_UB_21      0.0543323000
_diffrn_orient_matrix_UB_22      -0.1124361000
_diffrn_orient_matrix_UB_23      -0.0449609000
_diffrn_orient_matrix_UB_31      0.0722210000
_diffrn_orient_matrix_UB_32      0.0950059000
_diffrn_orient_matrix_UB_33      -0.0231286000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14885
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.294
_diffrn_reflns_theta_min         2.820
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.5419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2966
_reflns_number_total             3088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           lmr24scl0324_tjc610_a
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134610
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C12 H18 B10 N2'
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
;
_shelx_res_checksum              84341
_shelx_hkl_checksum              27031
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.195
_oxdiff_exptl_absorpt_empirical_full_min 0.707