#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/26/8102670.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_8102670
loop_
_publ_author_name
'Xiang-Yun Liu'
'Yan-Hua Zhang'
_publ_section_title
;
 Crystal structure of
 catena-poly[cis-bis(1-phenyltetrazole-kN4)-di(m-chloro)copper(II)],
 Cu(C7H6N4)2Cl2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              293
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C14 H12 Cl2 Cu N8'
_chemical_formula_sum            'C14 H12 Cl2 Cu N8'
_chemical_formula_weight         426.76
_chemical_name_systematic
;
lex
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-02-04 # Formatted by publCIF
;
_cell_angle_alpha                98.017(7)
_cell_angle_beta                 106.880(4)
_cell_angle_gamma                94.806(6)
_cell_formula_units_Z            2
_cell_length_a                   7.387(5)
_cell_length_b                   11.544(7)
_cell_length_c                   12.517(8)
_cell_measurement_reflns_used    1729
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.2678
_cell_volume                     1002.7(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[6]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)[5]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7718
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_correction_T_min  0.7437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0674
_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/[σ²(Fo²)+(0.1294P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2540
_reflns_number_gt                2322
_reflns_number_total             4477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2925.cff
_cod_data_source_block           lex_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102670
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.27829(11) 0.98221(7) 0.55774(7) 0.0491(3) Uani 1 1 d . . .
Cl1 Cl 0.3206(2) 0.92579(13) 0.38576(14) 0.0464(4) Uani 1 1 d . . .
Cl2 Cl 0.1266(2) 1.13845(14) 0.50483(17) 0.0546(5) Uani 1 1 d . . .
N1 N 0.3647(7) 0.8300(5) 0.6079(5) 0.0500(13) Uani 1 1 d . . .
N2 N 0.2773(9) 0.7691(6) 0.6681(7) 0.074(2) Uani 1 1 d . . .
N3 N 0.3551(9) 0.6758(6) 0.6871(6) 0.071(2) Uani 1 1 d . . .
N4 N 0.4947(7) 0.6746(4) 0.6383(5) 0.0480(13) Uani 1 1 d . . .
N5 N 0.2835(8) 1.0388(5) 0.7191(5) 0.0536(14) Uani 1 1 d . . .
N6 N 0.4436(10) 1.0485(8) 0.8100(7) 0.094(3) Uani 1 1 d . . .
N7 N 0.4043(9) 1.0860(8) 0.9011(7) 0.094(3) Uani 1 1 d . . .
N8 N 0.2190(7) 1.1007(5) 0.8710(5) 0.0547(14) Uani 1 1 d . . .
C1 C 0.4971(9) 0.7685(6) 0.5890(6) 0.0466(15) Uani 1 1 d . . .
C2 C 0.7845(9) 0.5966(6) 0.6250(7) 0.0592(19) Uani 1 1 d . . .
H2 H 0.8287 0.6687 0.6104 0.071 Uiso 1 1 calc R . .
C3 C 0.8926(11) 0.5044(7) 0.6282(8) 0.071(2) Uani 1 1 d . . .
H3 H 1.0097 0.5135 0.6145 0.085 Uiso 1 1 calc R . .
C4 C 0.8268(13) 0.4000(7) 0.6515(8) 0.080(3) Uani 1 1 d . . .
H4 H 0.9014 0.3389 0.6543 0.096 Uiso 1 1 calc R . .
C5 C 0.6555(13) 0.3824(7) 0.6708(8) 0.079(2) Uani 1 1 d . . .
H5 H 0.6120 0.3108 0.6866 0.094 Uiso 1 1 calc R . .
C6 C 0.5472(11) 0.4764(6) 0.6659(7) 0.067(2) Uani 1 1 d . . .
H6 H 0.4290 0.4670 0.6783 0.080 Uiso 1 1 calc R . .
C7 C 0.6109(9) 0.5800(5) 0.6436(6) 0.0478(15) Uani 1 1 d . . .
C8 C 0.1500(10) 1.0710(6) 0.7614(7) 0.0559(18) Uani 1 1 d . . .
C9 C 0.1299(10) 1.1370(6) 0.9542(7) 0.0598(19) Uani 1 1 d . . .
C10 C 0.2034(12) 1.1155(8) 1.0604(7) 0.074(2) Uani 1 1 d . . .
H10 H 0.3136 1.0795 1.0793 0.089 Uiso 1 1 calc R . .
C11 C 0.1110(16) 1.1485(9) 1.1440(9) 0.103(3) Uani 1 1 d . . .
H11 H 0.1570 1.1330 1.2173 0.124 Uiso 1 1 calc R . .
C12 C -0.0533(16) 1.2056(11) 1.1101(11) 0.120(5) Uani 1 1 d . . .
H12 H -0.1096 1.2342 1.1642 0.144 Uiso 1 1 calc R . .
C13 C -0.1298(15) 1.2198(11) 1.0032(11) 0.113(4) Uani 1 1 d . . .
H13 H -0.2451 1.2502 0.9816 0.135 Uiso 1 1 calc R . .
C14 C -0.0349(12) 1.1885(9) 0.9242(8) 0.088(3) Uani 1 1 d . . .
H14 H -0.0834 1.2025 0.8505 0.105 Uiso 1 1 calc R . .
H1 H 0.583(12) 0.786(8) 0.545(8) 0.105 Uiso 1 1 d . . .
H8 H 0.018(13) 1.060(7) 0.706(8) 0.105 Uiso 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'
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
N5 Cu1 N1 87.6(2) . . ?
N5 Cu1 Cl2 89.13(15) . . ?
N1 Cu1 Cl2 168.93(15) . . ?
N5 Cu1 Cl1 171.45(17) . . ?
N1 Cu1 Cl1 90.68(16) . . ?
Cl2 Cu1 Cl1 94.05(7) . . ?
C1 N1 N2 106.3(5) . . ?
C1 N1 Cu1 131.6(4) . . ?
N2 N1 Cu1 122.0(4) . . ?
N3 N2 N1 110.1(5) . . ?
N2 N3 N4 106.7(5) . . ?
C1 N4 N3 108.6(5) . . ?
C1 N4 C7 130.5(5) . . ?
N3 N4 C7 120.9(5) . . ?
C8 N5 N6 105.4(6) . . ?
C8 N5 Cu1 131.5(5) . . ?
N6 N5 Cu1 123.1(5) . . ?
N7 N6 N5 109.3(6) . . ?
N6 N7 N8 107.3(7) . . ?
C8 N8 N7 107.9(6) . . ?
C8 N8 C9 131.2(6) . . ?
N7 N8 C9 120.8(6) . . ?
N1 C1 N4 108.2(6) . . ?
N1 C1 H1 127(5) . . ?
N4 C1 H1 125(5) . . ?
C7 C2 C3 118.9(7) . . ?
C7 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.7(7) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 122.1(7) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 117.4(7) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
C7 C6 C5 121.1(7) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 120.8(6) . . ?
C6 C7 N4 119.6(6) . . ?
C2 C7 N4 119.6(6) . . ?
N8 C8 N5 110.1(6) . . ?
N8 C8 H8 134(5) . . ?
N5 C8 H8 115(5) . . ?
C10 C9 C14 121.0(8) . . ?
C10 C9 N8 119.3(6) . . ?
C14 C9 N8 119.6(7) . . ?
C9 C10 C11 119.7(8) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 117.1(10) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C13 C12 C11 122.1(10) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 119.2(10) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 120.6(10) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
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 N5 2.022(6) . ?
Cu1 N1 2.037(5) . ?
Cu1 Cl2 2.2777(19) . ?
Cu1 Cl1 2.278(2) . ?
N1 C1 1.312(7) . ?
N1 N2 1.354(7) . ?
N2 N3 1.282(8) . ?
N3 N4 1.343(7) . ?
N4 C1 1.322(8) . ?
N4 C7 1.442(7) . ?
N5 C8 1.303(8) . ?
N5 N6 1.367(9) . ?
N6 N7 1.283(10) . ?
N7 N8 1.342(7) . ?
N8 C8 1.302(9) . ?
N8 C9 1.420(9) . ?
C1 H1 0.99(9) . ?
C2 C7 1.371(9) . ?
C2 C3 1.381(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.343(9) . ?
C6 H6 0.9300 . ?
C8 H8 1.00(9) . ?
C9 C10 1.349(10) . ?
C9 C14 1.376(10) . ?
C10 C11 1.432(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.415(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.331(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
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
C1 H1 Cl2 0.99(9) 2.52(9) 3.465(7) 161(8) 2_676
C8 H8 Cl1 1.00(9) 2.46(9) 3.435(7) 163(7) 2_576
