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_1561252
_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 H8 Cd N4 O5 S'
_chemical_formula_weight         408.66
_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   mixed
_cell_angle_alpha                113.1960(10)
_cell_angle_beta                 104.0430(10)
_cell_angle_gamma                102.8260(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1568(8)
_cell_length_b                   9.2652(9)
_cell_length_c                   10.2933(10)
_cell_measurement_reflns_used    7548
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.05
_cell_measurement_theta_min      2.32
_cell_volume                     648.18(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7601
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.315
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.073(2)
_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   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0233P)^2^+0.3363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0562
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3296
_reflns_number_total             3365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-258-453.cif
_cod_data_source_block           compound1
_cod_database_code               1561252
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.835
_shelx_res_checksum              95491
_shelx_hkl_checksum              80189