A two-dimensional Cu^I^ framework incorporating the 1-phenyl-1<i>H</i>-1,2,3,4-tetrazole-5-thiol ligand
Zhou, Fang-Xia; Yue, Cheng-Yang; Zhang, Hui-Ping; Lei, Xiao-Wu; Acta Crystallographica Section C 69 (2013) 1478–1481; doi:10.1107/S0108270113029065

data_2019309
_publ_section_title
;
 A two-dimensional Cu^I^ framework incorporating the
 1-phenyl-1<i>H</i>-1,2,3,4-tetrazole-5-thiol ligand
;
_journal_coeditor_code           LN3165
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1478
_journal_page_last               1481
_journal_paper_doi               10.1107/S0108270113029065
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C7 H5 N4 S)]'
_chemical_formula_moiety         'C7 H5 Cu N4 S'
_chemical_formula_sum            'C7 H5 Cu N4 S'
_chemical_formula_weight         240.75
_chemical_name_systematic
;
Poly[(\m~4~-1-phenyl-1<i>H</i>-1,2,3,4-tetrazole-5-thiolato)copper(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.790(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.344(15)
_cell_length_b                   6.509(5)
_cell_length_c                   7.522(6)
_cell_measurement_temperature    293(2)
_cell_volume                     849.1(12)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6033
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  0.6737
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.683
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.6784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                1534
_reflns_number_total             1923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3165.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019309