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_7133333
_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         'C26 H24 B Cr2 N4 Na O13'
_chemical_formula_sum            'C26 H24 B Cr2 N4 Na O13'
_chemical_formula_weight         738.2863
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.3656(2)
_cell_length_b                   9.19180(10)
_cell_length_c                   31.7925(3)
_cell_measurement_reflns_used    19334
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3040
_cell_measurement_theta_min      2.7980
_cell_volume                     6828.14(11)
_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 0.988
_diffrn_measured_fraction_theta_max 0.967
_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_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            12692
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         77.618
_diffrn_reflns_theta_min         2.780
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.949
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.451
_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    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 4735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         12692
_refine_ls_number_restraints     695
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+2.5480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    0.825
_reflns_Friedel_fraction_max     0.774
_reflns_number_gt                11864
_reflns_number_total             12692
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03022b2.cif
_cod_data_source_block           Compound_Na[2d]
_cod_depositor_comments
'Adding full bibliography for 7133333--7133336.cif.'
_cod_database_code               7133333
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.368
_shelx_estimated_absorpt_t_max   0.535
_shelx_res_checksum              88614
_shelx_hkl_checksum              81414