A ligand conformation preorganization approach to construct a copper‒hexacarboxylate framework with a novel topology for selective gas adsorption
Wang, Yao; He, Minghui; Gao, Xiaoxia; Wang, Xia; Xu, Guohai; Zhang, Zhengyi; He, Yabing; Inorganic Chemistry Frontiers 6 (2019) 263–; doi:10.1039/C8QI01225C

data_4349958
_publ_section_title
;
 A ligand conformation preorganization approach to construct a
 copper--hexacarboxylate framework with a novel topology for selective gas
 adsorption
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              263
_journal_paper_doi               10.1039/C8QI01225C
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C297 H162 Cu24 O132'
_chemical_formula_weight         7367.22
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-11-07 deposited with the CCDC.
2018-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   63.7383(15)
_cell_length_b                   63.7383(15)
_cell_length_c                   25.3645(7)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.01
_cell_measurement_theta_min      2.23
_cell_volume                     89240(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       76
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -76
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            352872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.338
_diffrn_reflns_theta_min         1.917
_exptl_absorpt_coefficient_mu    1.333
_exptl_crystal_density_diffrn    0.823
_exptl_crystal_description       block
_exptl_crystal_F_000             22176
_refine_diff_density_max         2.338
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1204
_refine_ls_number_reflns         29233
_refine_ls_number_restraints     3472
_refine_ls_restrained_S_all      45.525
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.1174
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+850.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2795
_refine_ls_wR_factor_ref         0.2881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20851
_reflns_number_total             29233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01225c2.cif
_cod_data_source_block           zjnu-100
_cod_original_cell_volume        89240(5)
_cod_database_code               4349958
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              79887
_shelx_hkl_checksum              52268
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