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_7710747
_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            'C22 H16 Cu N4 O4'
_chemical_formula_weight         463.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3182(4)
_cell_length_b                   18.1653(11)
_cell_length_c                   19.1481(9)
_cell_measurement_reflns_used    6351
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      28.948
_cell_measurement_theta_min      2.362
_cell_volume                     3936.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11190
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         2.090
_exptl_absorpt_coefficient_mu    0.574
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.783
_exptl_crystal_description       rod
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.465(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0799P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                5115
_reflns_number_total             6147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01982e2.cif
_cod_data_source_block           a
_cod_database_code               7710747
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.966
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-2
_shelx_res_checksum              22706