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_7231355
_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 Cl2 N12 O4 Zn2'
_chemical_formula_weight         712.09
_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                 100.349(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0986(10)
_cell_length_b                   15.190(3)
_cell_length_c                   13.895(2)
_cell_measurement_reflns_used    1022
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.320
_cell_measurement_theta_min      5.122
_cell_volume                     1266.3(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22374
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.981
_exptl_absorpt_coefficient_mu    2.164
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0114(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0925P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2651
_reflns_number_total             2900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01233d2.cif
_cod_data_source_block           5Zn
_cod_depositor_comments
'Adding full bibliography for 7231353--7231359.cif.'
_cod_original_cell_volume        1266.2(4)
_cod_database_code               7231355
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.463
_shelx_estimated_absorpt_t_max   0.563
_shelx_res_checksum              72887