#------------------------------------------------------------------------------
#$Date: 2020-10-07 00:30:22 +0300 (Wed, 07 Oct 2020) $
#$Revision: 258180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557474.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_1557474
loop_
_publ_author_name
Gómez-Paz,
Carballo,
Lago,
Vázquez-López,
_publ_section_title
;
 Metallosupramolecular Compounds Based on Copper(II/I) Chloride and Two
 Bis-Tetrazole Organosulfur Ligands
;
_journal_issue                   1
_journal_name_full               Chemistry
_journal_page_first              33
_journal_page_last               49
_journal_paper_doi               10.3390/chemistry2010005
_journal_volume                  2
_journal_year                    2020
_chemical_formula_moiety         'C3 H5 Cl2 Cu N4 S'
_chemical_formula_sum            'C3 H5 Cl2 Cu N4 S'
_chemical_formula_weight         263.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-09
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.493(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3164(18)
_cell_length_b                   6.5444(6)
_cell_length_c                   12.8543(11)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100.03
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.29
_cell_volume                     1611.1(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.03
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19117
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.354
_diffrn_reflns_theta_min         3.290
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0478 before and 0.0404 after correction.
The Ratio of minimum to maximum transmission is 0.9419.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0196
_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/[σ²(Fo²)+(0.0204P)²+2.2505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1899
_reflns_number_total             2015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            structures.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1557471--1557474.cif.'
_cod_database_code               1557474
_shelx_shelxl_version_number     2017/1
_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_max   0.856
_shelx_estimated_absorpt_t_min   0.786
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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
Cu1 Cu 0.25254(2) 0.40900(3) 0.74698(2) 0.00851(6) Uani 1 1 d . . . . .
Cl2 Cl 0.28872(2) 0.16304(5) 0.88178(3) 0.00834(8) Uani 1 1 d . . . . .
Cl1 Cl 0.32240(2) 0.66043(5) 0.85568(3) 0.00927(8) Uani 1 1 d . . . . .
S1 S 0.50496(2) 0.28432(6) 0.59405(3) 0.01049(9) Uani 1 1 d . . . . .
N1 N 0.38824(7) 0.37473(19) 0.64157(11) 0.0079(2) Uani 1 1 d . . . . .
N3 N 0.34879(7) 0.0871(2) 0.67128(11) 0.0109(3) Uani 1 1 d . . . . .
N2 N 0.33772(7) 0.2826(2) 0.67124(11) 0.0098(3) Uani 1 1 d . . . . .
N4 N 0.40657(7) 0.0462(2) 0.64356(11) 0.0110(3) Uani 1 1 d . . . . .
C11 C 0.43021(8) 0.2282(2) 0.62613(12) 0.0087(3) Uani 1 1 d . . . . .
C12 C 0.39406(9) 0.5957(2) 0.63520(14) 0.0122(3) Uani 1 1 d . . . . .
H12A H 0.347450 0.657094 0.614245 0.018 Uiso 1 1 calc R U . . .
H12B H 0.415718 0.630073 0.579790 0.018 Uiso 1 1 calc R U . . .
H12C H 0.422943 0.648834 0.707264 0.018 Uiso 1 1 calc R U . . .
C1 C 0.52513(8) 0.0304(2) 0.55623(12) 0.0105(3) Uani 1 1 d . . . . .
H1A H 0.573516 0.028041 0.554683 0.013 Uiso 1 1 calc R U . . .
H1B H 0.521974 -0.069407 0.612258 0.013 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_publ_flag
Cl2 Cu1 Cl2 176.067(11) 4_556 . ?
Cl2 Cu1 Cl1 93.746(16) . . ?
Cl2 Cu1 Cl1 94.895(15) 4_556 4_546 ?
Cl2 Cu1 Cl1 85.599(15) 4_556 . ?
Cl2 Cu1 Cl1 85.511(15) . 4_546 ?
Cl2 Cu1 N2 88.39(3) . . ?
Cl2 Cu1 N2 95.53(3) 4_556 . ?
Cl1 Cu1 Cl1 176.292(10) . 4_546 ?
Cl1 Cu1 N2 96.33(3) . . ?
Cl1 Cu1 N2 87.29(3) 4_546 . ?
Cu1 Cl2 Cu1 90.896(14) 4_546 . ?
Cu1 Cl1 Cu1 90.072(14) . 4_556 ?
C11 S1 C1 99.37(7) . . ?
N2 N1 C12 122.90(13) . . ?
C11 N1 N2 107.64(13) . . ?
C11 N1 C12 129.39(14) . . ?
N2 N3 N4 110.95(13) . . ?
N1 N2 Cu1 132.84(10) . . ?
N3 N2 Cu1 119.20(10) . . ?
N3 N2 N1 106.98(12) . . ?
C11 N4 N3 105.01(13) . . ?
N1 C11 S1 122.14(12) . . ?
N4 C11 S1 128.40(12) . . ?
N4 C11 N1 109.40(13) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
C1 C1 S1 110.76(14) 5_656 . ?
C1 C1 H1A 109.5 5_656 . ?
C1 C1 H1B 109.5 5_656 . ?
H1A C1 H1B 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl2 2.2979(4) 4_556 ?
Cu1 Cl2 2.2987(4) . ?
Cu1 Cl1 2.3132(4) . ?
Cu1 Cl1 2.3163(4) 4_546 ?
Cu1 N2 2.3981(13) . ?
S1 C11 1.7406(16) . ?
S1 C1 1.8163(16) . ?
N1 N2 1.3506(18) . ?
N1 C11 1.341(2) . ?
N1 C12 1.4557(19) . ?
N3 N2 1.299(2) . ?
N3 N4 1.3624(19) . ?
N4 C11 1.331(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 C1 1.518(3) 5_656 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12A Cl2 0.98 2.78 3.6730(17) 151.1 4_556 yes
C1 H1A Cl2 0.99 2.78 3.6987(16) 153.7 2_656 yes
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
_geom_torsion_publ_flag
N3 N4 C11 S1 176.84(12) . . . . ?
N3 N4 C11 N1 -0.53(17) . . . . ?
N2 N1 C11 S1 -176.52(11) . . . . ?
N2 N1 C11 N4 1.04(17) . . . . ?
N2 N3 N4 C11 -0.20(17) . . . . ?
N4 N3 N2 Cu1 -169.30(9) . . . . ?
N4 N3 N2 N1 0.84(17) . . . . ?
C11 S1 C1 C1 74.27(16) . . . 5_656 ?
C11 N1 N2 Cu1 167.09(11) . . . . ?
C11 N1 N2 N3 -1.14(17) . . . . ?
C12 N1 N2 Cu1 -10.1(2) . . . . ?
C12 N1 N2 N3 -178.32(14) . . . . ?
C12 N1 C11 S1 0.4(2) . . . . ?
C12 N1 C11 N4 177.98(15) . . . . ?
C1 S1 C11 N1 -168.46(13) . . . . ?
C1 S1 C11 N4 14.48(16) . . . . ?
