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_7231356
_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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.254(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.174(8)
_cell_length_b                   11.395(9)
_cell_length_c                   10.554(8)
_cell_measurement_reflns_used    1239
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.312
_cell_measurement_theta_min      3.844
_cell_volume                     1082.1(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0233
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5676
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.264
_exptl_absorpt_coefficient_mu    1.073
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.912
_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
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.077
_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     187
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0432P)^2^+0.8227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1733
_reflns_number_total             2106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01233d2.cif
_cod_data_source_block           2Cd
_cod_depositor_comments
'Adding full bibliography for 7231353--7231359.cif.'
_cod_database_code               7231356
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.814
_shelx_estimated_absorpt_t_max   0.847
_shelx_res_checksum              72266