Two 2-fold interpenetrating three-dimensional coordination polymers based on two-fold deprotonated 5-((3-carboxyphenoxy)methyl)benzene-1,3-dioic acid and 1,4-bis((1H-imidazol-1-yl)methyl)benzene: Syntheses, structures and properties
He, Yuan-Chun; Yuan, Zi-Han; Zhang, Jie; Xiao, Li-Yuan; Wang, Yan; Xu, Na; Inorganica Chimica Acta 511 (2020) 119802–; doi:10.1016/j.ica.2020.119802

data_1564166
_publ_section_title
;
 Two 2-fold interpenetrating three-dimensional coordination polymers based
 on two-fold deprotonated 5-((3-carboxyphenoxy)methyl)benzene-1,3-dioic
 acid and 1,4-bis((1H-imidazol-1-yl)methyl)benzene: Syntheses, structures
 and properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119802
_journal_paper_doi               10.1016/j.ica.2020.119802
_journal_volume                  511
_journal_year                    2020
_chemical_formula_moiety         'C23 H17 Cd N2 O7'
_chemical_formula_sum            'C23 H17 Cd N2 O7'
_chemical_formula_weight         545.78
_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
_atom_sites_solution_primary     direct
_cell_angle_alpha                71.071(4)
_cell_angle_beta                 80.263(3)
_cell_angle_gamma                75.858(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7430(3)
_cell_length_b                   10.4160(4)
_cell_length_c                   12.5050(5)
_cell_measurement_reflns_used    5248
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3170
_cell_measurement_theta_min      3.7510
_cell_volume                     1039.54(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6957
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         3.461
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0216P)^2^+0.3112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0570
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3542
_reflns_number_total             3801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-511-119802.cif
_cod_data_source_block           Cd
_cod_database_code               1564166
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.786
_shelx_res_checksum              2558
_shelx_hkl_checksum              81587