#------------------------------------------------------------------------------
#$Date: 2021-03-25 11:50:10 +0200 (Thu, 25 Mar 2021) $
#$Revision: 263316 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561252.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_1561252
loop_
_publ_author_name
'Xu, Ning'
'Li, Yanyan'
'Cheng, Qian'
'Zhang, Guoan'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0233P)²+0.3363P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            JSSC-2018-258-453.cif
_cod_data_source_block           compound1
_cod_database_code               1561252
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.835
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7193(3) 0.0767(2) -0.1316(2) 0.0233(3) Uani 1 1 d . . . . .
C2 C 0.8154(2) 0.2543(2) -0.00446(19) 0.0199(3) Uani 1 1 d . . . . .
C3 C 0.9684(2) 0.2937(2) 0.11641(19) 0.0192(3) Uani 1 1 d . . . . .
H3 H 1.0102 0.2095 0.1210 0.023 Uiso 1 1 calc R U . . .
C4 C 1.0597(2) 0.4599(2) 0.23137(19) 0.0185(3) Uani 1 1 d . . . . .
C5 C 0.9994(2) 0.5863(2) 0.2227(2) 0.0202(3) Uani 1 1 d . . . . .
H5 H 1.0632 0.6977 0.2962 0.024 Uiso 1 1 calc R U . . .
C6 C 0.8429(2) 0.5445(2) 0.1031(2) 0.0199(3) Uani 1 1 d . . . . .
C7 C 0.7500(2) 0.3797(2) -0.0115(2) 0.0215(3) Uani 1 1 d . . . . .
H7 H 0.6462 0.3531 -0.0915 0.026 Uiso 1 1 calc R U . . .
C8 C 1.2266(2) 0.5073(2) 0.3636(2) 0.0215(3) Uani 1 1 d . . . . .
C9 C 0.7485(2) 0.7957(2) 0.2666(2) 0.0218(3) Uani 1 1 d . . . . .
C10 C 0.8643(3) 1.0988(3) 0.3222(3) 0.0357(5) Uani 1 1 d . . . . .
H10A H 0.7644 1.1105 0.2604 0.054 Uiso 1 1 calc R U . . .
H10B H 0.9447 1.0746 0.2691 0.054 Uiso 1 1 calc R U . . .
H10C H 0.9280 1.2015 0.4161 0.054 Uiso 1 1 calc R U . . .
Cd1 Cd 0.57246(2) -0.23256(2) -0.36634(2) 0.02081(7) Uani 1 1 d . . . . .
N1 N 0.7969(2) 0.9617(2) 0.35399(19) 0.0232(3) Uani 1 1 d . . . . .
N2 N 0.7650(3) 0.9885(2) 0.4819(2) 0.0286(3) Uani 1 1 d . . . . .
N3 N 0.7016(3) 0.8417(2) 0.4707(2) 0.0287(3) Uani 1 1 d . . . . .
N4 N 0.6873(3) 0.7176(2) 0.3378(2) 0.0284(3) Uani 1 1 d . . . . .
O1 O 0.7972(2) -0.0268(2) -0.1405(2) 0.0469(5) Uani 1 1 d . . . . .
O2 O 0.5676(2) 0.0384(2) -0.2256(2) 0.0418(4) Uani 1 1 d . . . . .
O3 O 1.2584(2) 0.3943(2) 0.39117(19) 0.0359(3) Uani 1 1 d . . . . .
O4 O 1.3191(2) 0.6614(2) 0.4415(2) 0.0395(4) Uani 1 1 d . . . . .
O5 O 0.4266(3) -0.3584(2) -0.2501(2) 0.0533(5) Uani 1 1 d . . . . .
H5A H 0.4076 -0.4596 -0.2805 0.080 Uiso 1 1 d R U . . .
H5B H 0.4528 -0.3104 -0.1584 0.080 Uiso 1 1 d R U . . .
S1 S 0.76751(7) 0.70658(7) 0.08999(5) 0.02778(11) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cd Cd -0.8075 1.2024 '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
O2 C1 O1 122.19(18) . .
O2 C1 C2 119.38(17) . .
O1 C1 C2 118.41(17) . .
C3 C2 C7 120.49(16) . .
C3 C2 C1 120.51(16) . .
C7 C2 C1 118.99(16) . .
C2 C3 C4 119.97(16) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 119.96(16) . .
C5 C4 C8 118.63(16) . .
C3 C4 C8 121.38(16) . .
C4 C5 C6 119.51(16) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C7 C6 C5 121.12(16) . .
C7 C6 S1 119.19(14) . .
C5 C6 S1 119.58(14) . .
C6 C7 C2 118.87(16) . .
C6 C7 H7 120.6 . .
C2 C7 H7 120.6 . .
O3 C8 O4 125.43(18) . .
O3 C8 C4 118.72(17) . .
O4 C8 C4 115.78(16) . .
N4 C9 N1 108.62(16) . .
N4 C9 S1 127.78(15) . .
N1 C9 S1 123.60(14) . .
N1 C10 H10A 109.5 . .
N1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O4 Cd1 O3 114.17(6) 1_444 2_755
O4 Cd1 O1 155.58(7) 1_444 .
O3 Cd1 O1 89.95(6) 2_755 .
O4 Cd1 O5 89.70(8) 1_444 .
O3 Cd1 O5 91.38(8) 2_755 .
O1 Cd1 O5 93.60(8) . .
O4 Cd1 O2 99.87(6) 1_444 .
O3 Cd1 O2 145.18(6) 2_755 .
O1 Cd1 O2 55.73(6) . .
O5 Cd1 O2 96.06(7) . .
O4 Cd1 N3 83.87(7) 1_444 1_544
O3 Cd1 N3 82.59(6) 2_755 1_544
O1 Cd1 N3 96.21(7) . 1_544
O5 Cd1 N3 168.46(7) . 1_544
O2 Cd1 N3 94.48(7) . 1_544
N2 N1 C9 108.66(15) . .
N2 N1 C10 122.05(17) . .
C9 N1 C10 129.21(17) . .
N3 N2 N1 105.75(16) . .
N2 N3 N4 112.00(16) . .
N2 N3 Cd1 128.44(13) . 1_566
N4 N3 Cd1 118.89(13) . 1_566
C9 N4 N3 104.96(16) . .
C1 O1 Cd1 92.49(12) . .
C1 O2 Cd1 89.43(12) . .
C8 O3 Cd1 143.38(15) . 2_755
C8 O4 Cd1 124.34(14) . 1_666
Cd1 O5 H5A 116.9 . .
Cd1 O5 H5B 120.6 . .
H5A O5 H5B 110.1 . .
C9 S1 C6 99.07(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.244(2) .
C1 O1 1.249(3) .
C1 C2 1.506(2) .
C2 C3 1.387(2) .
C2 C7 1.401(2) .
C3 C4 1.398(2) .
C3 H3 0.9300 .
C4 C5 1.392(2) .
C4 C8 1.505(2) .
C5 C6 1.392(2) .
C5 H5 0.9300 .
C6 C7 1.390(2) .
C6 S1 1.7830(18) .
C7 H7 0.9300 .
C8 O3 1.250(2) .
C8 O4 1.256(2) .
C9 N4 1.321(2) .
C9 N1 1.342(2) .
C9 S1 1.7381(18) .
C10 N1 1.459(3) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
Cd1 O4 2.1756(15) 1_444
Cd1 O3 2.2363(15) 2_755
Cd1 O1 2.2998(17) .
Cd1 O5 2.3198(17) .
Cd1 O2 2.3687(16) .
Cd1 N3 2.4167(17) 1_544
N1 N2 1.342(2) .
N2 N3 1.291(3) .
N3 N4 1.354(2) .
N3 Cd1 2.4167(17) 1_566
O3 Cd1 2.2363(15) 2_755
O4 Cd1 2.1756(15) 1_666
O5 H5A 0.8258 .
O5 H5B 0.8139 .
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
O2 C1 C2 C3 168.48(18) . . . .
O1 C1 C2 C3 -12.8(3) . . . .
O2 C1 C2 C7 -12.7(3) . . . .
O1 C1 C2 C7 166.0(2) . . . .
C7 C2 C3 C4 -0.8(2) . . . .
C1 C2 C3 C4 178.00(15) . . . .
C2 C3 C4 C5 -1.5(2) . . . .
C2 C3 C4 C8 -179.62(15) . . . .
C3 C4 C5 C6 3.2(3) . . . .
C8 C4 C5 C6 -178.54(15) . . . .
C4 C5 C6 C7 -2.8(3) . . . .
C4 C5 C6 S1 -178.96(13) . . . .
C5 C6 C7 C2 0.6(3) . . . .
S1 C6 C7 C2 176.75(13) . . . .
C3 C2 C7 C6 1.2(2) . . . .
C1 C2 C7 C6 -177.60(16) . . . .
C5 C4 C8 O3 164.08(17) . . . .
C3 C4 C8 O3 -17.7(3) . . . .
C5 C4 C8 O4 -13.0(2) . . . .
C3 C4 C8 O4 165.17(17) . . . .
N4 C9 N1 N2 -0.2(2) . . . .
S1 C9 N1 N2 179.90(14) . . . .
N4 C9 N1 C10 -177.0(2) . . . .
S1 C9 N1 C10 3.1(3) . . . .
C9 N1 N2 N3 0.8(2) . . . .
C10 N1 N2 N3 177.87(19) . . . .
N1 N2 N3 N4 -1.1(2) . . . .
N1 N2 N3 Cd1 -171.52(13) . . . 1_566
N1 C9 N4 N3 -0.4(2) . . . .
S1 C9 N4 N3 179.44(15) . . . .
N2 N3 N4 C9 1.0(2) . . . .
Cd1 N3 N4 C9 172.39(12) 1_566 . . .
O2 C1 O1 Cd1 4.1(2) . . . .
C2 C1 O1 Cd1 -174.59(14) . . . .
O1 C1 O2 Cd1 -3.9(2) . . . .
C2 C1 O2 Cd1 174.70(15) . . . .
O4 C8 O3 Cd1 -81.1(3) . . . 2_755
C4 C8 O3 Cd1 102.1(2) . . . 2_755
O3 C8 O4 Cd1 5.7(3) . . . 1_666
C4 C8 O4 Cd1 -177.48(12) . . . 1_666
N4 C9 S1 C6 -39.59(19) . . . .
N1 C9 S1 C6 140.24(16) . . . .
C7 C6 S1 C9 126.84(15) . . . .
C5 C6 S1 C9 -56.97(15) . . . .
