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_7134611
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-08
_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                 106.1280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.96970(10)
_cell_length_b                   10.5301(2)
_cell_length_c                   9.62270(10)
_cell_measurement_reflns_used    8796
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.2700
_cell_measurement_theta_min      5.7620
_cell_volume                     775.77(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2930
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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     -5.00  43.00   1.00    1.00    --  -40.07  19.00 120.00   48
  2  \w   -116.00  -9.00   1.00    1.00    --  -40.07 -57.00 -30.00  107
  3  \w     -5.00  43.00   1.00    1.00    --  -40.07  19.00 -90.00   48
  4  \w     61.00 131.00   1.00    1.00    --   40.07 178.00 -60.00   70
  5  \w     28.00  57.00   1.00    4.00    --  107.62 -30.00 -30.00   29
  6  \w     31.00  93.00   1.00    4.00    --  107.62 -61.00-120.00   62
  7  \w     31.00  93.00   1.00    4.00    --  107.62 -61.00 150.00   62
  8  \w     28.00  57.00   1.00    4.00    --  107.62 -30.00  30.00   29
  9  \w     31.00 109.00   1.00    4.00    --  107.62-112.00-180.00   78
 10  \w     23.00 106.00   1.00    4.00    --  107.62 -95.00-120.00   83
 11  \w     31.00  72.00   1.00    4.00    --  107.62 -45.00  60.00   41
 12  \w     78.00 178.00   1.00    4.00    --  107.62  45.00 150.00  100
 13  \w     31.00  72.00   1.00    4.00    --  107.62 -45.00   0.00   41
 14  \w     31.00  72.00   1.00    4.00    --  107.62 -45.00-150.00   41
 15  \w     -5.00  43.00   1.00    1.00    --  -40.07  19.00  90.00   48
 16  \w     61.00 131.00   1.00    1.00    --   40.07 178.00 120.00   70
 17  \w     31.00  93.00   1.00    4.00    --  107.62 -61.00  30.00   62
 18  \w     74.00 178.00   1.00    4.00    --  107.62  30.00-120.00  104
 19  \w     76.00 178.00   1.00    4.00    --  107.62  61.00  90.00  102
 20  \w     78.00 178.00   1.00    4.00    --  107.62  45.00  60.00  100
 21  \w     30.00 178.00   1.00    4.00    --  107.62  15.00  30.00  148
 22  \w     76.00 178.00   1.00    4.00    --  107.62  61.00-180.00  102
 23  \w     78.00 153.00   1.00    4.00    --  107.62  45.00 -90.00   75
 24  \w     31.00 109.00   1.00    4.00    --  107.62-112.00  30.00   78
 25  \w     -5.00  43.00   1.00    1.00    --  -40.07  19.00  60.00   48
 26  \w    -21.00  37.00   1.00    1.00    --  -40.07  38.00-180.00   58
 27  \w     76.00 170.00   1.00    4.00    --  107.62  61.00  60.00   94
 28  \w     76.00 176.00   1.00    4.00    --  107.62  61.00 -60.00  100
 29  \w     76.00 176.00   1.00    4.00    --  107.62  61.00 -30.00  100
 30  \w     76.00 126.00   1.00    4.00    --  107.62  61.00 150.00   50
 31  \w     76.00 148.00   1.00    4.00    --  107.62  61.00  30.00   72
 32  \w     78.00 178.00   1.00    4.00    --  107.62  45.00-120.00  100
 33  \w     78.00 128.00   1.00    4.00    --  107.62  45.00 -60.00   50
 34  \w     76.00 176.00   1.00    4.00    --  107.62  61.00-120.00  100
 35  \w     76.00 176.00   1.00    4.00    --  107.62  61.00-150.00  100
 36  \w     31.00  72.00   1.00    4.00    --  107.62 -45.00 -90.00   41
 37  \w     78.00 137.00   1.00    4.00    --  107.62  45.00  90.00   59
 38  \w     78.00 178.00   1.00    4.00    --  107.62  45.00  30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1939622000
_diffrn_orient_matrix_UB_12      0.0101338000
_diffrn_orient_matrix_UB_13      0.0033915000
_diffrn_orient_matrix_UB_21      0.0468337000
_diffrn_orient_matrix_UB_22      0.0367080000
_diffrn_orient_matrix_UB_23      0.1612423000
_diffrn_orient_matrix_UB_31      0.0259863000
_diffrn_orient_matrix_UB_32      -0.1412145000
_diffrn_orient_matrix_UB_33      0.0421010000
_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  0.0257
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12437
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.492
_diffrn_reflns_theta_min         5.779
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
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            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0661P)^2^+0.1720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1441
_reflns_number_total             1524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           cjk22_s2572_sn938_2
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134611
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C14H20N2B10
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.906
_olex2_refinement_description
;
;
_shelx_res_checksum              22811
_shelx_hkl_checksum              66451
_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 1.332
_oxdiff_exptl_absorpt_empirical_full_min 0.825