Rotation Configuration Control of the sp2 Bond in Diimidazole−dicarboxylate Linker for Isomerism of Porous Coordination Polymers
Duan, Jingui; Dong, Qiubing; Ge, Kai; Zhang, Mingxing; Wang, Huijie; Dalton Transactions  (2022) –; doi:10.1039/D2DT01982E

data_7710748
_publ_section_title
;
 Rotation Configuration Control of the sp2 Bond in
 Diimidazole&#x2212;dicarboxylate Linker for Isomerism of Porous
 Coordination Polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01982E
_journal_year                    2022
_chemical_formula_sum            'C66 H48 Cu3 N12 O12'
_chemical_formula_weight         1391.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-04-14 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.577(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0772(6)
_cell_length_b                   32.4115(10)
_cell_length_c                   19.4415(15)
_cell_measurement_reflns_used    11176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.876
_cell_measurement_theta_min      2.2740
_cell_volume                     11816.8(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40509
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         1.863
_exptl_absorpt_coefficient_mu    0.574
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.782
_exptl_crystal_description       block
_exptl_crystal_F_000             2844
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         10653
_refine_ls_number_restraints     738
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1351P)^2^+3.1325P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7046
_reflns_number_total             10653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01982e2.cif
_cod_data_source_block           as
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7710748
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.966
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-2
_shelx_res_checksum              23926