Supramolecular Cu(ii)‒dipyridyl frameworks featuring weakly coordinating dodecaborate dianions for selective gas separation
Wang, Lingyao; Jiang, Tao; Duttwyler, Simon; Zhang, Yuanbin; CrystEngComm 23 (2021) 282–291; doi:10.1039/D0CE01395A

data_7241530
_publ_section_title
;
 Supramolecular Cu(ii)--dipyridyl frameworks featuring weakly coordinating
 dodecaborate dianions for selective gas separation
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              282
_journal_page_last               291
_journal_paper_doi               10.1039/D0CE01395A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C68 H60 B24 Cl24 Cu2 N8 O4'
_chemical_formula_weight         2290.56
_chemical_name_systematic        BSF-74
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-05 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   33.475(3)
_cell_length_b                   33.475(3)
_cell_length_c                   39.463(5)
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.19
_cell_volume                     44221(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            238555
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         0.860
_exptl_absorpt_coefficient_mu    1.009
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             18272
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.522
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
 Flack x determined using 15351 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2352
_refine_ls_number_reflns         54700
_refine_ls_number_restraints     2534
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0832P)^2^+97.8601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1896
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                39976
_reflns_number_total             54700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01395a2.cif
_cod_data_source_block           zju_yb1_0m_a_sq_sq
_cod_depositor_comments
'Adding full bibliography for 7241528--7241530.cif.'
_cod_original_cell_volume        44221(10)
_cod_database_code               7241530
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.824
_shelx_res_checksum              57763
_shelx_fab_checksum              23649