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_7241529
_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            'C48 H36 B12 Cl12 Cu2 N6 O4'
_chemical_formula_weight         1443.03
_chemical_name_systematic        BSF-72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-11-05 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                94.689(4)
_cell_angle_beta                 104.281(4)
_cell_angle_gamma                115.487(4)
_cell_formula_units_Z            1
_cell_length_a                   13.943(3)
_cell_length_b                   14.893(3)
_cell_length_c                   15.010(3)
_cell_measurement_reflns_used    3506
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      24.7720
_cell_measurement_theta_min      2.3273
_cell_volume                     2663.0(10)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.1298
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14419
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.08
_diffrn_source                   TXS
_diffrn_source_type              'Rotaing Anode'
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    0.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         9750
_refine_ls_number_restraints     389
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0754
_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^)+(0.0700P)^2^+7.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2465
_reflns_number_gt                4264
_reflns_number_total             9750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01395a2.cif
_cod_data_source_block           ZH_ZJU4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241528--7241530.cif.
;
_cod_original_cell_volume        2663.0(8)
_cod_database_code               7241529
_shelx_res_checksum              86442
_shelx_fab_checksum              11289