#------------------------------------------------------------------------------
#$Date: 2023-04-04 11:57:31 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/70/8107007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8107007
loop_
_publ_author_name
'Liu, Gang'
'Zhang, Shuang'
_publ_section_title
;
 Crystal structure of poly[(\m4-1-methyl-1H-tetrazole-5-thiolato-\k3
 S:S:N:N′)copper(I)], C2H3CuN4S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              791
_journal_page_last               792
_journal_paper_doi               10.1515/ncrs-2015-0269
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C2 H3 Cu N4 S'
_chemical_formula_sum            'C2 H3 Cu N4 S'
_chemical_formula_weight         178.68
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 112.676(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6567(9)
_cell_length_b                   4.9722(5)
_cell_length_c                   12.0437(11)
_cell_measurement_reflns_used    2275
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.55
_cell_volume                     478.32(8)
_computing_cell_refinement       APEX2-2005
_computing_data_collection       APEX2-2005
_computing_data_reduction        'SAINT-2005 '
_computing_molecular_graphics    'SHELXTL-2008 [9]'
_computing_publication_material  'SHELXTL-2008 [9]'
_computing_structure_refinement  'SHELXTL-2008 [9]'
_computing_structure_solution    'SHELXTL-2008 [9]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2863
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    4.863
_exptl_absorpt_correction_T_max  0.5100
_exptl_absorpt_correction_T_min  0.4430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0760P)²+0.0172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                1041
_reflns_number_total             1088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0269_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3008(2) 0.4992(3) 0.35152(18) 0.0143(4) Uani 1 1 d . . .
C2 C 0.0658(2) 0.7502(4) 0.38565(19) 0.0247(4) Uani 1 1 d . . .
H2A H -0.0406 0.6607 0.3566 0.037 Uiso 1 1 calc R . .
H2B H 0.0701 0.8742 0.3258 0.037 Uiso 1 1 calc R . .
H2C H 0.0804 0.8464 0.4581 0.037 Uiso 1 1 calc R . .
Cu1 Cu 0.48702(3) 0.50503(4) 0.16012(2) 0.02289(16) Uani 1 1 d . . .
N1 N 0.39470(18) 0.2868(3) 0.40662(12) 0.0159(3) Uani 1 1 d . . .
N2 N 0.34882(19) 0.2219(3) 0.49944(13) 0.0182(3) Uani 1 1 d . . .
N3 N 0.23197(19) 0.3785(3) 0.50311(13) 0.0206(3) Uani 1 1 d . . .
N4 N 0.19862(19) 0.5524(3) 0.41056(15) 0.0172(3) Uani 1 1 d . . .
S1 S 0.30390(5) 0.68841(8) 0.23171(3) 0.01692(17) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 N4 106.70(16) . .
N1 C1 S1 129.68(15) . .
N4 C1 S1 123.60(13) . .
N4 C2 H2A 109.5 . .
N4 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N4 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 Cu1 N2 101.04(5) 2_655 4_565
N1 Cu1 S1 113.46(4) 2_655 .
N2 Cu1 S1 108.90(4) 4_565 .
N1 Cu1 S1 105.97(4) 2_655 2_645
N2 Cu1 S1 100.78(4) 4_565 2_645
S1 Cu1 S1 123.711(14) . 2_645
C1 N1 N2 106.23(15) . .
C1 N1 Cu1 129.51(12) . 2_645
N2 N1 Cu1 120.17(11) . 2_645
N3 N2 N1 111.44(14) . .
N3 N2 Cu1 117.08(11) . 4_566
N1 N2 Cu1 128.56(11) . 4_566
N2 N3 N4 106.19(14) . .
N3 N4 C1 109.41(15) . .
N3 N4 C2 120.25(15) . .
C1 N4 C2 130.31(16) . .
C1 S1 Cu1 109.65(6) . .
C1 S1 Cu1 99.01(6) . 2_655
Cu1 S1 Cu1 88.764(16) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.342(2) .
C1 N4 1.357(2) .
C1 S1 1.7314(19) .
C2 N4 1.453(2) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
Cu1 N1 2.0717(14) 2_655
Cu1 N2 2.1597(15) 4_565
Cu1 S1 2.2674(5) .
Cu1 S1 2.3735(5) 2_645
N1 N2 1.3616(19) .
N1 Cu1 2.0718(14) 2_645
N2 N3 1.291(2) .
N2 Cu1 2.1597(15) 4_566
N3 N4 1.351(2) .
S1 Cu1 2.3735(5) 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N4 C1 N1 N2 -1.38(17) . . . .
S1 C1 N1 N2 176.71(13) . . . .
N4 C1 N1 Cu1 155.34(13) . . . 2_645
S1 C1 N1 Cu1 -26.6(2) . . . 2_645
C1 N1 N2 N3 0.86(19) . . . .
Cu1 N1 N2 N3 -158.49(11) 2_645 . . .
C1 N1 N2 Cu1 -158.96(12) . . . 4_566
Cu1 N1 N2 Cu1 41.69(18) 2_645 . . 4_566
N1 N2 N3 N4 0.0(2) . . . .
Cu1 N2 N3 N4 162.41(11) 4_566 . . .
N2 N3 N4 C1 -0.9(2) . . . .
N2 N3 N4 C2 177.10(16) . . . .
N1 C1 N4 N3 1.46(19) . . . .
S1 C1 N4 N3 -176.77(12) . . . .
N1 C1 N4 C2 -176.30(18) . . . .
S1 C1 N4 C2 5.5(3) . . . .
N1 C1 S1 Cu1 4.77(17) . . . .
N4 C1 S1 Cu1 -177.43(13) . . . .
N1 C1 S1 Cu1 -87.14(15) . . . 2_655
N4 C1 S1 Cu1 90.66(15) . . . 2_655
N1 Cu1 S1 C1 -147.15(7) 2_655 . . .
N2 Cu1 S1 C1 101.18(7) 4_565 . . .
S1 Cu1 S1 C1 -16.60(6) 2_645 . . .
N1 Cu1 S1 Cu1 -48.02(4) 2_655 . . 2_655
N2 Cu1 S1 Cu1 -159.69(4) 4_565 . . 2_655
S1 Cu1 S1 Cu1 82.53(3) 2_645 . . 2_655
