#------------------------------------------------------------------------------
#$Date: 2016-02-21 01:03:34 +0100 (dom 21 de feb de 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/46/2234630.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2234630
loop_
_publ_author_name
'Saithong, Saowanit'
'Charmant, Jonathan'
'Pakawatchai, Chaveng'
_publ_section_title
;
 catena-Poly[copper(I)-di-μ-bromido-copper(I)-bis[μ-4-methyl-1H-1,2,4-triazole-5(4H)-thione-κ²S:S]]
;
_journal_coeditor_code           HB6718
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m565
_journal_page_last               m566
_journal_paper_doi               10.1107/S1600536812014444
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu Br (C3 H5 N3 S)]'
_chemical_formula_moiety         'C3 H5 Br Cu N3 S'
_chemical_formula_sum            'C3 H5 Br Cu N3 S'
_chemical_formula_weight         258.62
_chemical_name_systematic
;
catena-Poly[copper(I)-di-μ-bromido-copper(I)-bis[μ-4-methyl-
1H-1,2,4-triazole-5(4H)-thione-κ²S:S]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5781(11)
_cell_length_b                   12.931(3)
_cell_length_c                   9.810(2)
_cell_measurement_reflns_used    2999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4455
_cell_measurement_theta_min      2.621
_cell_volume                     701.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
'SAINT (Bruker, 2003) and SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
'Mercury (Macrae et al., 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7830
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.018
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1610
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0268
_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)+(0.0145P)²+1.2302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                1513
_reflns_number_total             1610
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6718.cif
_cod_data_source_block           I
_cod_original_cell_volume        701.2(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234630
_cod_database_fobs_code          2234630
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cu Cu1 0.25060(7) 0.99881(3) 0.51220(4) 0.01363(11) Uani d . 1 1
Br Br1 0.02520(5) 1.07438(2) 0.68746(3) 0.01177(9) Uani d . 1 1
S S1 0.52061(14) 0.86702(6) 0.58000(7) 0.01143(16) Uani d . 1 1
N N1 0.5464(5) 0.9389(2) 0.8453(3) 0.0139(5) Uani d D 1 1
H H1 0.417(5) 0.976(2) 0.838(4) 0.017 Uiso d D 1 1
N N2 0.6910(5) 0.9341(2) 0.9706(3) 0.0164(6) Uani d . 1 1
N N3 0.8341(4) 0.83717(19) 0.8149(3) 0.0113(5) Uani d . 1 1
C C1 0.6309(5) 0.8819(2) 0.7499(3) 0.0115(6) Uani d . 1 1
C C2 0.8636(6) 0.8719(2) 0.9480(3) 0.0150(6) Uani d . 1 1
H H2 0.9944 0.8528 1.0154 0.018 Uiso calc R 1 1
C C3 0.9938(6) 0.7674(2) 0.7517(3) 0.0154(6) Uani d . 1 1
H H3A 0.9086 0.7025 0.7263 0.023 Uiso calc R 1 1
H H3B 1.1385 0.7530 0.8173 0.023 Uiso calc R 1 1
H H3C 1.0414 0.7999 0.6692 0.023 Uiso calc R 1 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.01225(19) 0.0179(2) 0.01017(19) 0.00017(15) -0.00072(14) -0.00002(15)
Br1 0.01057(15) 0.01533(16) 0.00898(15) -0.00146(11) -0.00027(10) -0.00234(11)
S1 0.0127(4) 0.0118(4) 0.0094(3) -0.0004(3) 0.0001(3) -0.0016(3)
N1 0.0140(13) 0.0179(14) 0.0093(12) 0.0056(11) -0.0001(10) 0.0004(10)
N2 0.0215(14) 0.0184(14) 0.0081(12) 0.0047(12) -0.0024(10) 0.0004(11)
N3 0.0116(12) 0.0102(12) 0.0118(12) 0.0013(10) 0.0005(10) 0.0013(10)
C1 0.0116(14) 0.0094(14) 0.0134(15) -0.0018(11) 0.0008(11) 0.0017(11)
C2 0.0167(15) 0.0165(16) 0.0107(14) 0.0034(13) -0.0020(12) 0.0005(12)
C3 0.0132(15) 0.0172(16) 0.0163(16) 0.0052(12) 0.0042(12) 0.0005(13)
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Cu1 S1 . 3_676 106.40(3) ?
S1 Cu1 Br1 . . 117.72(3) ?
S1 Cu1 Br1 3_676 . 108.84(3) ?
S1 Cu1 Br1 . 3_576 104.74(3) ?
S1 Cu1 Br1 3_676 3_576 106.25(3) ?
Br1 Cu1 Br1 . 3_576 112.19(2) ?
Cu1 Br1 Cu1 . 3_576 67.81(2) y
Cu1 S1 Cu1 . 3_676 73.60(3) y
C1 N1 N2 . . 112.6(3) ?
C1 N1 H1 . . 129(3) ?
N2 N1 H1 . . 119(3) ?
C2 N2 N1 . . 103.6(3) ?
C1 N3 C2 . . 107.1(3) ?
C1 N3 C3 . . 125.7(3) ?
C2 N3 C3 . . 127.2(3) ?
N1 C1 N3 . . 105.0(3) ?
N1 C1 S1 . . 129.5(2) ?
N3 C1 S1 . . 125.5(2) ?
N2 C2 N3 . . 111.7(3) ?
N2 C2 H2 . . 124.1 ?
N3 C2 H2 . . 124.1 ?
N3 C3 H3A . . 109.5 ?
N3 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
N3 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 S1 . 2.3124(9) y
Cu1 S1 3_676 2.4012(9) y
Cu1 Br1 . 2.4638(7) y
Cu1 Br1 3_576 2.5085(8) y
Cu1 Cu1 3_576 2.7740(9) ?
Cu1 Cu1 3_676 2.8246(9) ?
Br1 Cu1 3_576 2.5085(8) ?
S1 C1 . 1.708(3) ?
S1 Cu1 3_676 2.4012(9) ?
N1 C1 . 1.327(4) ?
N1 N2 . 1.378(4) ?
N1 H1 . 0.862(18) ?
N2 C2 . 1.296(4) ?
N3 C1 . 1.354(4) ?
N3 C2 . 1.370(4) ?
N3 C3 . 1.463(4) ?
C2 H2 . 0.9500 ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 N2 3_677 0.862(18) 2.35(3) 2.890(4) 121(3)
N1 H1 Br1 . 0.862(18) 2.78(2) 3.566(3) 153(3)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
S1 Cu1 Br1 Cu1 . 3_576 -121.64(4)
S1 Cu1 Br1 Cu1 3_676 3_576 117.29(3)
Br1 Cu1 Br1 Cu1 3_576 3_576 0.0
Cu1 Cu1 Br1 Cu1 3_676 3_576 172.54(4)
S1 Cu1 S1 C1 3_676 . 93.28(12)
Br1 Cu1 S1 C1 . . -29.05(12)
Br1 Cu1 S1 C1 3_576 . -154.45(11)
Cu1 Cu1 S1 C1 3_576 . -97.63(12)
Cu1 Cu1 S1 C1 3_676 . 93.28(12)
S1 Cu1 S1 Cu1 3_676 3_676 0.0
Br1 Cu1 S1 Cu1 . 3_676 -122.33(3)
Br1 Cu1 S1 Cu1 3_576 3_676 112.27(3)
Cu1 Cu1 S1 Cu1 3_576 3_676 169.09(4)
C1 N1 N2 C2 . . -0.5(4)
N2 N1 C1 N3 . . 1.1(3)
N2 N1 C1 S1 . . -177.6(2)
C2 N3 C1 N1 . . -1.1(3)
C3 N3 C1 N1 . . -179.4(3)
C2 N3 C1 S1 . . 177.7(2)
C3 N3 C1 S1 . . -0.6(4)
Cu1 S1 C1 N1 . . 16.7(3)
Cu1 S1 C1 N1 3_676 . 92.2(3)
Cu1 S1 C1 N3 . . -161.8(2)
Cu1 S1 C1 N3 3_676 . -86.3(3)
N1 N2 C2 N3 . . -0.2(4)
C1 N3 C2 N2 . . 0.8(4)
C3 N3 C2 N2 . . 179.1(3)
