The tetracyanoborate anion as a building block for the heterocubane cluster cage [Cr<sub>4</sub>{B(CN)<sub>4</sub>}<sub>4</sub>]<sup>4</sup>.
Luff, Martin S.; Bertermann, Rüdiger; Finze, Maik; Radius, Udo; Chemical communications (Cambridge, England) 60 (2024) 8621–8624; doi:10.1039/d4cc03022b

data_7133336
_publ_section_title
;
 The tetracyanoborate anion as a building block for the heterocubane
 cluster cage [Cr<sub>4</sub>{B(CN)<sub>4</sub>}<sub>4</sub>]<sup>4</sup>.
;
_journal_issue                   65
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8621
_journal_page_last               8624
_journal_paper_doi               10.1039/d4cc03022b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C96 H136 B4 Cr4 N16 Na4 O29, 2(C4 H8 O)'
_chemical_formula_sum            'C104 H152 B4 Cr4 N16 Na4 O31'
_chemical_formula_weight         2465.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-19 deposited with the CCDC.	2024-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   20.8549(2)
_cell_length_c                   35.3881(3)
_cell_measurement_reflns_used    79897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.1850
_cell_measurement_theta_min      2.4620
_cell_volume                     12657.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1397
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            227094
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        71.679
_diffrn_reflns_theta_max         71.679
_diffrn_reflns_theta_min         2.474
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.530
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
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    1.294
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1974
_refine_ls_number_reflns         24444
_refine_ls_number_restraints     6648
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+24.7123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20989
_reflns_number_total             24444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03022b2.cif
_cod_data_source_block           Compound_Na4[6d]
_cod_depositor_comments
'Adding full bibliography for 7133333--7133336.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133336
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.355
_shelx_estimated_absorpt_t_max   0.569
_shelx_res_checksum              23495
_shelx_hkl_checksum              8390