Construction of d10 metal coordination polymers based on in situ formed 3,5-di(1H-1,2,4-triazol-1-yl)benzoic acid from different precursors: influence of in situ hydrolysis reactions on assembly process
Deng, Shu-Qi; Mo, Xiao-Jing; Feng, Yin; Cai, Song-Liang; Zhang, Wei-Guang; Zheng, Sheng-Run; CrystEngComm 20 (2018) 5531–; doi:10.1039/C8CE01233D

data_7231358
_publ_section_title
;
 Construction of d10 metal coordination polymers based on in situ formed
 3,5-di(1H-1,2,4-triazol-1-yl)benzoic acid from different precursors:
 influence of in situ hydrolysis reactions on assembly process
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5531
_journal_paper_doi               10.1039/C8CE01233D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C22 H14 Cd N12 O4'
_chemical_formula_weight         622.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-23 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.754(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.4245(3)
_cell_length_b                   26.1617(19)
_cell_length_c                   9.5862(7)
_cell_measurement_reflns_used    700
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      19.20
_cell_measurement_theta_min      2.42
_cell_volume                     1108.34(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18981
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         3.115
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.846
_exptl_transmission_factor_min   0.811
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0333P)^2^+2.0558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                5035
_reflns_number_total             5052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01233d2.cif
_cod_data_source_block           3Cd
_cod_depositor_comments
'Adding full bibliography for 7231353--7231359.cif.'
_cod_database_code               7231358
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.850
_shelx_res_checksum              78804