#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:18:16 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179571 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/36/4503680.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_4503680
loop_
_publ_author_name
'Huang, Yong-Quan'
'Zhao, Xiao-Qing'
'Shi, Wei'
'Liu, Wen-Yong'
'Chen, Zhong-Lei'
'Cheng, Peng'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 Anions-Directed Metal-Mediated Assemblies of Coordination Polymers Based
 on the Bis(4,4′-bis-1,2,4-triazole) Ligand
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3652
_journal_paper_doi               10.1021/cg8002564
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C8 H10 Cu N14 O7'
_chemical_formula_weight         477.84
_chemical_name_systematic
; 
 ? 
;
_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                 92.320(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6466(16)
_cell_length_b                   12.0502(18)
_cell_length_c                   12.7926(19)
_cell_measurement_reflns_used    3105
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.32
_cell_volume                     1639.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8939
_diffrn_reflns_theta_full        26.26
_diffrn_reflns_theta_max         26.26
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.742072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3285
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0375
_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)+(0.0548P)²+0.7997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                2524
_reflns_number_total             3285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8002564_si_005.cif
_cod_data_source_block           050824d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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_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_H-M      P2(1)/n
_cod_database_code               4503680
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_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
Cu1 Cu 0.12299(3) 0.62973(3) 0.49520(3) 0.01509(13) Uani 1 1 d .
N1 N 0.1380(2) 0.7806(2) 0.42982(18) 0.0190(5) Uani 1 1 d .
N2 N 0.0680(3) 0.8731(2) 0.4545(2) 0.0254(6) Uani 1 1 d .
N3 N 0.2074(2) 0.9192(2) 0.34346(19) 0.0203(6) Uani 1 1 d .
N4 N 0.2835(2) 0.9801(2) 0.28005(19) 0.0199(6) Uani 1 1 d .
N5 N 0.4390(2) 1.0809(2) 0.22901(19) 0.0228(6) Uani 1 1 d .
N6 N 0.3539(2) 1.0614(2) 0.14541(18) 0.0183(5) Uani 1 1 d .
N7 N 0.1520(2) 0.48119(19) 0.56360(18) 0.0156(5) Uani 1 1 d .
N8 N 0.0917(2) 0.38198(19) 0.53656(19) 0.0169(5) Uani 1 1 d .
N9 N 0.2368(2) 0.3518(2) 0.65679(18) 0.0165(5) Uani 1 1 d .
N10 N 0.3138(2) 0.2961(2) 0.72826(18) 0.0185(5) Uani 1 1 d .
N11 N 0.4687(3) 0.1999(3) 0.7952(2) 0.0358(8) Uani 1 1 d .
N12 N 0.3727(2) 0.2029(2) 0.86475(18) 0.0186(5) Uani 1 1 d .
C1 C 0.2205(3) 0.8100(3) 0.3639(2) 0.0226(7) Uani 1 1 d .
H1 H 0.2794 0.7633 0.3351 0.027 Uiso 1 1 calc R
C2 C 0.1118(3) 0.9553(3) 0.4020(3) 0.0276(7) Uani 1 1 d .
H2 H 0.0824 1.0279 0.4040 0.033 Uiso 1 1 calc R
C3 C 0.3947(3) 1.0307(3) 0.3091(2) 0.0243(7) Uani 1 1 d .
H3 H 0.4325 1.0292 0.3760 0.029 Uiso 1 1 calc R
C4 C 0.2621(3) 1.0016(2) 0.1775(2) 0.0215(7) Uani 1 1 d .
H4 H 0.1930 0.9776 0.1367 0.026 Uiso 1 1 calc R
C5 C 0.2387(3) 0.4610(3) 0.6355(2) 0.0200(6) Uani 1 1 d .
H5 H 0.2927 0.5130 0.6667 0.024 Uiso 1 1 calc R
C6 C 0.1456(3) 0.3052(2) 0.5938(2) 0.0191(6) Uani 1 1 d .
H6 H 0.1250 0.2302 0.5919 0.023 Uiso 1 1 calc R
C7 C 0.4300(3) 0.2557(3) 0.7137(3) 0.0365(9) Uani 1 1 d .
H7 H 0.4755 0.2663 0.6540 0.044 Uiso 1 1 calc R
C8 C 0.2805(3) 0.2602(3) 0.8227(2) 0.0239(7) Uani 1 1 d .
H8 H 0.2041 0.2742 0.8529 0.029 Uiso 1 1 calc R
N13 N 0.9777(3) 0.8677(2) 0.0515(2) 0.0306(7) Uani 1 1 d .
O1 O 0.9731(3) 0.8837(2) 0.1473(2) 0.0458(7) Uani 1 1 d .
O2 O 0.8798(2) 0.8467(2) -0.0020(2) 0.0434(7) Uani 1 1 d .
O3 O 1.0806(3) 0.8737(3) 0.0090(2) 0.0515(8) Uani 1 1 d .
N14 N 0.1983(3) 0.5360(3) 0.9163(2) 0.0394(8) Uani 1 1 d .
O4 O 0.2783(3) 0.5438(3) 0.8492(2) 0.0687(10) Uani 1 1 d .
O5 O 0.1665(4) 0.6208(3) 0.9625(3) 0.0711(10) Uani 1 1 d .
O6 O 0.1523(3) 0.4456(2) 0.9421(3) 0.0577(8) Uani 1 1 d .
O7 O 0.2146(3) 0.2159(3) 0.3490(2) 0.0655(9) Uani 1 1 d D
H7A H 0.2604 0.2030 0.4041 0.079 Uiso 1 1 d RD
H7B H 0.1414 0.2417 0.3601 0.079 Uiso 1 1 d RD
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'
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
N12 Cu1 N6 171.45(10) 2_556 2_545
N12 Cu1 N1 88.54(10) 2_556 .
N6 Cu1 N1 89.04(10) 2_545 .
N12 Cu1 N7 90.29(10) 2_556 .
N6 Cu1 N7 90.16(10) 2_545 .
N1 Cu1 N7 166.60(10) . .
N12 Cu1 N8 99.88(9) 2_556 3_566
N6 Cu1 N8 88.48(9) 2_545 3_566
N1 Cu1 N8 94.40(9) . 3_566
N7 Cu1 N8 98.95(9) . 3_566
C1 N1 N2 108.3(2) . .
C1 N1 Cu1 126.0(2) . .
N2 N1 Cu1 125.51(19) . .
C2 N2 N1 106.8(3) . .
C1 N3 C2 106.2(3) . .
C1 N3 N4 125.1(3) . .
C2 N3 N4 128.6(3) . .
C4 N4 C3 106.8(2) . .
C4 N4 N3 126.5(3) . .
C3 N4 N3 126.7(2) . .
C3 N5 N6 106.4(2) . .
C4 N6 N5 109.1(2) . .
C4 N6 Cu1 129.4(2) . 2
N5 N6 Cu1 121.36(18) . 2
C5 N7 N8 108.8(2) . .
C5 N7 Cu1 124.5(2) . .
N8 N7 Cu1 126.49(17) . .
C6 N8 N7 106.4(2) . .
C6 N8 Cu1 117.8(2) . 3_566
N7 N8 Cu1 122.57(17) . 3_566
C5 N9 C6 107.5(2) . .
C5 N9 N10 126.7(2) . .
C6 N9 N10 125.8(2) . .
C8 N10 C7 106.6(2) . .
C8 N10 N9 125.5(2) . .
C7 N10 N9 127.5(3) . .
C7 N11 N12 106.6(3) . .
C8 N12 N11 108.3(2) . .
C8 N12 Cu1 126.6(2) . 2_546
N11 N12 Cu1 125.12(19) . 2_546
N1 C1 N3 109.1(3) . .
N1 C1 H1 125.4 . .
N3 C1 H1 125.4 . .
N2 C2 N3 109.5(3) . .
N2 C2 H2 125.2 . .
N3 C2 H2 125.2 . .
N5 C3 N4 109.4(3) . .
N5 C3 H3 125.3 . .
N4 C3 H3 125.3 . .
N6 C4 N4 108.4(3) . .
N6 C4 H4 125.8 . .
N4 C4 H4 125.8 . .
N7 C5 N9 108.1(3) . .
N7 C5 H5 126.0 . .
N9 C5 H5 126.0 . .
N8 C6 N9 109.2(3) . .
N8 C6 H6 125.4 . .
N9 C6 H6 125.4 . .
N11 C7 N10 109.9(3) . .
N11 C7 H7 125.1 . .
N10 C7 H7 125.1 . .
N12 C8 N10 108.7(3) . .
N12 C8 H8 125.7 . .
N10 C8 H8 125.7 . .
O1 N13 O3 119.5(3) . .
O1 N13 O2 120.4(3) . .
O3 N13 O2 120.1(3) . .
O5 N14 O4 118.7(4) . .
O5 N14 O6 118.6(4) . .
O4 N14 O6 122.7(4) . .
H7A O7 H7B 114.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N12 1.996(2) 2_556
Cu1 N6 2.002(2) 2_545
Cu1 N1 2.010(2) .
Cu1 N7 2.011(2) .
Cu1 N8 2.310(2) 3_566
N1 C1 1.292(4) .
N1 N2 1.384(3) .
N2 C2 1.295(4) .
N3 C1 1.347(4) .
N3 C2 1.360(4) .
N3 N4 1.380(3) .
N4 C4 1.348(4) .
N4 C3 1.370(4) .
N5 C3 1.296(4) .
N5 N6 1.393(3) .
N6 C4 1.295(4) .
N6 Cu1 2.002(2) 2
N7 C5 1.299(4) .
N7 N8 1.394(3) .
N8 C6 1.299(4) .
N8 Cu1 2.310(2) 3_566
N9 C5 1.344(4) .
N9 C6 1.358(4) .
N9 N10 1.378(3) .
N10 C8 1.344(4) .
N10 C7 1.349(4) .
N11 C7 1.293(4) .
N11 N12 1.383(3) .
N12 C8 1.299(4) .
N12 Cu1 1.996(2) 2_546
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
N13 O1 1.244(4) .
N13 O3 1.245(4) .
N13 O2 1.250(3) .
N14 O5 1.235(4) .
N14 O4 1.237(4) .
N14 O6 1.244(4) .
O7 H7A 0.8557 .
O7 H7B 0.8565 .
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_4
N12 Cu1 N1 C1 127.1(3) 2_556 .
N6 Cu1 N1 C1 -44.7(3) 2_545 .
N7 Cu1 N1 C1 42.0(5) . .
N8 Cu1 N1 C1 -133.1(3) 3_566 .
N12 Cu1 N1 N2 -47.2(2) 2_556 .
N6 Cu1 N1 N2 141.0(2) 2_545 .
N7 Cu1 N1 N2 -132.4(4) . .
N8 Cu1 N1 N2 52.6(2) 3_566 .
C1 N1 N2 C2 -0.1(4) . .
Cu1 N1 N2 C2 175.1(2) . .
C1 N3 N4 C4 94.1(4) . .
C2 N3 N4 C4 -90.3(4) . .
C1 N3 N4 C3 -86.2(4) . .
C2 N3 N4 C3 89.4(4) . .
C3 N5 N6 C4 0.4(3) . .
C3 N5 N6 Cu1 176.6(2) . 2
N12 Cu1 N7 C5 -48.6(2) 2_556 .
N6 Cu1 N7 C5 122.9(2) 2_545 .
N1 Cu1 N7 C5 36.4(5) . .
N8 Cu1 N7 C5 -148.6(2) 3_566 .
N12 Cu1 N7 N8 137.5(2) 2_556 .
N6 Cu1 N7 N8 -51.1(2) 2_545 .
N1 Cu1 N7 N8 -137.6(4) . .
N8 Cu1 N7 N8 37.4(3) 3_566 .
C5 N7 N8 C6 -0.2(3) . .
Cu1 N7 N8 C6 174.57(19) . .
C5 N7 N8 Cu1 139.8(2) . 3_566
Cu1 N7 N8 Cu1 -45.4(3) . 3_566
C5 N9 N10 C8 103.9(4) . .
C6 N9 N10 C8 -77.1(4) . .
C5 N9 N10 C7 -84.5(4) . .
C6 N9 N10 C7 94.5(4) . .
C7 N11 N12 C8 -0.1(4) . .
C7 N11 N12 Cu1 179.4(3) . 2_546
N2 N1 C1 N3 -0.2(3) . .
Cu1 N1 C1 N3 -175.39(18) . .
C2 N3 C1 N1 0.5(3) . .
N4 N3 C1 N1 176.9(3) . .
N1 N2 C2 N3 0.4(4) . .
C1 N3 C2 N2 -0.5(4) . .
N4 N3 C2 N2 -176.8(3) . .
N6 N5 C3 N4 -0.4(3) . .
C4 N4 C3 N5 0.2(4) . .
N3 N4 C3 N5 -179.5(3) . .
N5 N6 C4 N4 -0.3(3) . .
Cu1 N6 C4 N4 -176.1(2) 2 .
C3 N4 C4 N6 0.0(3) . .
N3 N4 C4 N6 179.8(3) . .
N8 N7 C5 N9 -0.3(3) . .
Cu1 N7 C5 N9 -175.21(18) . .
C6 N9 C5 N7 0.7(3) . .
N10 N9 C5 N7 179.9(3) . .
N7 N8 C6 N9 0.6(3) . .
Cu1 N8 C6 N9 -141.62(19) 3_566 .
C5 N9 C6 N8 -0.8(3) . .
N10 N9 C6 N8 180.0(3) . .
N12 N11 C7 N10 1.0(4) . .
C8 N10 C7 N11 -1.4(4) . .
N9 N10 C7 N11 -174.3(3) . .
N11 N12 C8 N10 -0.8(4) . .
Cu1 N12 C8 N10 179.73(19) 2_546 .
C7 N10 C8 N12 1.3(4) . .
N9 N10 C8 N12 174.4(3) . .
