Structures and properties of two coordination polymers constructed by the semirigid bi-functional 5-((1-methyl-1H-tetrazol-5-yl)thio)isophthalic acid ligand
Xu, Ning; Li, Yanyan; Cheng, Qian; Zhang, Guoan; Journal of Solid State Chemistry 258 (2018) 453–459; doi:10.1016/j.jssc.2017.11.007

data_1561253
_publ_section_title
;
 Structures and properties of two coordination polymers constructed by the
 semirigid bi-functional 5-((1-methyl-1H-tetrazol-5-yl)thio)isophthalic
 acid ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              453
_journal_page_last               459
_journal_paper_doi               10.1016/j.jssc.2017.11.007
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C10 H6 Cu N4 O4 S'
_chemical_formula_weight         341.79
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 93.1450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0135(3)
_cell_length_b                   10.6560(5)
_cell_length_c                   14.5494(6)
_cell_measurement_reflns_used    2899
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.37
_cell_volume                     1240.53(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7885
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.260
_diffrn_reflns_theta_min         2.370
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       Block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.4481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2021
_reflns_number_total             2240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-258-453.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561253
_shelx_estimated_absorpt_t_min   0.674
_shelx_estimated_absorpt_t_max   0.721
_shelx_res_checksum              85929
_shelx_hkl_checksum              95049