#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/26/4502601.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_4502601
loop_
_publ_author_name
'Li, Baiyan'
'Peng, Yu'
'Li, Guanghua'
'Hua, Jia'
'Yu, Yang'
'Jin, Di'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Design and Construction of Coordination Polymers by
 4-Amino-3,5-bis(n-pyridyl)-1,2,4-triazole (n= 2, 3, 4) Isomers in a
 Copper(I) Halide System: Diverse Structures Tuned by Isomeric and Anion
 Effects
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2192
_journal_paper_doi               10.1021/cg901438x
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C12 H10 Cl2 Cu2 N6'
_chemical_formula_sum            'C12 H10 Cl2 Cu2 N6'
_chemical_formula_weight         436.24
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.1260(5)
_cell_length_b                   12.5407(10)
_cell_length_c                   30.918(3)
_cell_measurement_reflns_used    2453
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.64
_cell_volume                     2763.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            14325
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_T_max  0.4518
_exptl_absorpt_correction_T_min  0.3557
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0384
_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)+(0.0445P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                1756
_reflns_number_total             2453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901438x_si_002.cif
_cod_data_source_block           Compound-7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Orthorhombic' changed to 'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_original_sg_symbol_H-M      pbca
_cod_database_code               4502601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Cu1 Cu 1.19278(8) 0.60700(4) 0.141026(17) 0.03256(18) Uani 1 1 d
Cu2 Cu 1.39002(9) 0.78944(5) 0.082300(19) 0.0422(2) Uani 1 1 d
Cl1 Cl 1.49205(15) 0.70058(9) 0.13879(4) 0.0333(3) Uani 1 1 d
Cl2 Cl 1.20180(17) 0.46981(8) 0.08963(3) 0.0352(3) Uani 1 1 d
N1 N 1.1348(4) 0.3831(2) 0.35998(11) 0.0200(7) Uani 1 1 d
N2 N 1.0146(5) 0.2657(3) 0.31620(11) 0.0267(8) Uani 1 1 d
N3 N 1.0004(5) 0.2272(3) 0.35762(11) 0.0255(8) Uani 1 1 d
N4 N 1.2274(6) 0.4714(3) 0.37808(14) 0.0356(10) Uani 1 1 d
H4A H 1.345(7) 0.472(4) 0.3678(16) 0.050 Uiso 1 1 d
H4B H 1.161(7) 0.521(4) 0.3738(17) 0.050 Uiso 1 1 d
N5 N 1.1828(5) 0.5299(3) 0.19973(11) 0.0247(8) Uani 1 1 d
N6 N 1.1193(5) 0.2420(3) 0.51973(11) 0.0309(9) Uani 1 1 d
C1 C 1.0949(5) 0.3595(3) 0.31797(13) 0.0202(9) Uani 1 1 d
C2 C 1.0755(5) 0.2982(3) 0.38424(13) 0.0212(9) Uani 1 1 d
C3 C 1.2071(6) 0.5779(4) 0.23805(14) 0.0271(10) Uani 1 1 d
H3 H 1.251(7) 0.644(4) 0.2349(15) 0.050 Uiso 1 1 d
C4 C 1.1847(7) 0.5292(3) 0.27754(14) 0.0266(10) Uani 1 1 d
H4 H 1.208(7) 0.566(4) 0.2977(15) 0.050 Uiso 1 1 d
C5 C 1.1302(5) 0.4230(3) 0.27873(13) 0.0205(9) Uani 1 1 d
C6 C 1.1025(6) 0.3725(3) 0.23933(14) 0.0243(10) Uani 1 1 d
H6 H 1.061(7) 0.308(4) 0.2374(16) 0.050 Uiso 1 1 d
C7 C 1.1313(6) 0.4270(3) 0.20161(14) 0.0242(10) Uani 1 1 d
H7 H 1.118(7) 0.398(4) 0.1796(16) 0.050 Uiso 1 1 d
C8 C 1.1181(7) 0.3417(4) 0.50440(15) 0.0343(11) Uani 1 1 d
H8 H 1.123(6) 0.402(4) 0.5254(15) 0.050 Uiso 1 1 d
C9 C 1.1046(7) 0.3641(4) 0.46098(15) 0.0330(11) Uani 1 1 d
H9 H 1.099(7) 0.431(4) 0.4540(15) 0.050 Uiso 1 1 d
C10 C 1.0961(6) 0.2831(3) 0.43100(13) 0.0253(10) Uani 1 1 d
C11 C 1.1013(7) 0.1797(4) 0.44745(15) 0.0309(11) Uani 1 1 d
H11 H 1.087(7) 0.127(4) 0.4314(16) 0.050 Uiso 1 1 d
C12 C 1.1119(7) 0.1633(4) 0.49069(14) 0.0331(11) Uani 1 1 d
H12 H 1.114(6) 0.093(4) 0.5018(16) 0.050 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
N3 Cu1 N5 107.79(13) 3_755 .
N3 Cu1 Cl2 125.07(10) 3_755 .
N5 Cu1 Cl2 104.72(10) . .
N3 Cu1 Cl1 103.60(10) 3_755 .
N5 Cu1 Cl1 106.36(10) . .
Cl2 Cu1 Cl1 108.09(5) . .
N6 Cu2 Cl1 133.53(11) 2_764 .
N6 Cu2 Cl2 105.99(11) 2_764 8_865
Cl1 Cu2 Cl2 120.05(5) . 8_865
Cu2 Cl1 Cu1 88.69(4) . .
Cu1 Cl2 Cu2 139.43(5) . 8_855
C1 N1 C2 106.8(3) . .
C1 N1 N4 130.4(3) . .
C2 N1 N4 122.7(3) . .
C1 N2 N3 108.0(3) . .
C2 N3 N2 108.3(3) . .
C2 N3 Cu1 139.1(3) . 3_745
N2 N3 Cu1 109.2(2) . 3_745
N1 N4 H4A 108(3) . .
N1 N4 H4B 106(4) . .
H4A N4 H4B 120(5) . .
C3 N5 C7 115.4(4) . .
C3 N5 Cu1 124.4(3) . .
C7 N5 Cu1 119.9(3) . .
C12 N6 C8 116.9(4) . .
C12 N6 Cu2 120.6(3) . 2_765
C8 N6 Cu2 122.2(3) . 2_765
N2 C1 N1 109.1(3) . .
N2 C1 C5 121.7(3) . .
N1 C1 C5 129.2(3) . .
N3 C2 N1 107.8(3) . .
N3 C2 C10 124.5(4) . .
N1 C2 C10 127.6(4) . .
N5 C3 C4 124.8(4) . .
N5 C3 H3 112(3) . .
C4 C3 H3 123(3) . .
C3 C4 C5 118.8(4) . .
C3 C4 H4 115(4) . .
C5 C4 H4 126(4) . .
C6 C5 C4 117.0(4) . .
C6 C5 C1 116.9(3) . .
C4 C5 C1 126.1(4) . .
C7 C6 C5 120.0(4) . .
C7 C6 H6 118(3) . .
C5 C6 H6 122(3) . .
N5 C7 C6 124.0(4) . .
N5 C7 H7 117(4) . .
C6 C7 H7 119(4) . .
N6 C8 C9 122.5(4) . .
N6 C8 H8 118(3) . .
C9 C8 H8 119(3) . .
C8 C9 C10 120.7(4) . .
C8 C9 H9 116(3) . .
C10 C9 H9 123(3) . .
C9 C10 C11 116.1(4) . .
C9 C10 C2 125.0(4) . .
C11 C10 C2 118.9(4) . .
C12 C11 C10 120.2(4) . .
C12 C11 H11 118(3) . .
C10 C11 H11 121(3) . .
N6 C12 C11 123.6(4) . .
N6 C12 H12 116(3) . .
C11 C12 H12 120(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.042(3) 3_755
Cu1 N5 2.058(3) .
Cu1 Cl2 2.3429(12) .
Cu1 Cl1 2.4352(12) .
Cu2 N6 1.975(3) 2_764
Cu2 Cl1 2.1957(13) .
Cu2 Cl2 2.3656(13) 8_865
Cl2 Cu2 2.3656(13) 8_855
N1 C1 1.362(5) .
N1 C2 1.369(5) .
N1 N4 1.406(5) .
N2 C1 1.309(5) .
N2 N3 1.372(5) .
N3 C2 1.325(5) .
N3 Cu1 2.042(3) 3_745
N4 H4A 0.90(5) .
N4 H4B 0.79(5) .
N5 C3 1.340(5) .
N5 C7 1.343(5) .
N6 C12 1.335(6) .
N6 C8 1.337(5) .
N6 Cu2 1.975(3) 2_765
C1 C5 1.473(5) .
C2 C10 1.465(6) .
C3 C4 1.374(6) .
C3 H3 0.89(5) .
C4 C5 1.388(6) .
C4 H4 0.79(5) .
C5 C6 1.387(6) .
C6 C7 1.367(6) .
C6 H6 0.86(5) .
C7 H7 0.78(5) .
C8 C9 1.375(6) .
C8 H8 1.00(5) .
C9 C10 1.376(6) .
C9 H9 0.87(5) .
C10 C11 1.394(6) .
C11 C12 1.355(6) .
C11 H11 0.84(5) .
C12 H12 0.95(5) .
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
N4 H4A Cl2 0.90(5) 2.86(5) 3.525(4) 132(4) 6_656
N4 H4B Cl1 0.79(5) 2.59(5) 3.368(4) 171(5) 6_556
