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#$Date: 2016-03-24 02:18:16 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179571 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/36/4503678.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_4503678
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_moiety         'C9.21 H10 B0.79 Cu F3.17 N13.21 O S1.21'
_chemical_formula_sum            'C9.21 H10 B0.79 Cu F3.17 N13.21 O S1.21'
_chemical_formula_weight         492.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 91.011(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.964(3)
_cell_length_b                   12.672(3)
_cell_length_c                   12.837(3)
_cell_measurement_reflns_used    2736
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.5
_cell_volume                     1783.2(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8170
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.8699
_exptl_absorpt_correction_T_min  0.7247
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
    ENTER TEXT OF LETTER 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0345
_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)+(0.0612P)²+0.5734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                1646
_reflns_number_total             2106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8002564_si_003.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1783.3(7)
_cod_database_code               4503678
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2500 0.2500 0.5000 0.01556(15) Uani 1 2 d S . .
O1 O 0.0000 0.55550(19) 0.2500 0.0263(6) Uani 1 2 d S . .
H1A H 0.048(3) 0.595(3) 0.213(3) 0.039(9) Uiso 1 1 d . . .
N1 N 0.26921(17) 0.29849(14) 0.35147(14) 0.0123(4) Uani 1 1 d . A .
N2 N 0.35728(19) 0.25410(13) 0.28779(16) 0.0156(4) Uani 1 1 d . . .
N3 N 0.26444(17) 0.38152(14) 0.20568(13) 0.0127(4) Uani 1 1 d . . .
N4 N 0.23295(17) 0.45538(13) 0.13126(13) 0.0120(4) Uani 1 1 d . A .
N5 N 0.13317(17) 0.53880(14) 0.00915(14) 0.0138(4) Uani 1 1 d . A .
N6 N 0.22760(16) 0.60155(14) 0.04735(13) 0.0109(4) Uani 1 1 d . . .
C1 C 0.2145(2) 0.37430(16) 0.30170(16) 0.0138(4) Uani 1 1 d . A .
H1 H 0.1509 0.4172 0.3276 0.017 Uiso 1 1 calc R . .
C2 C 0.3518(2) 0.30586(18) 0.20053(17) 0.0167(5) Uani 1 1 d . A .
H2 H 0.4014 0.2928 0.1420 0.020 Uiso 1 1 calc R . .
C3 C 0.1393(2) 0.45070(17) 0.06073(17) 0.0147(5) Uani 1 1 d . . .
H3 H 0.0864 0.3921 0.0507 0.018 Uiso 1 1 calc R A .
C4 C 0.2867(2) 0.55120(16) 0.12043(16) 0.0122(4) Uani 1 1 d . . .
H4 H 0.3551 0.5768 0.1593 0.015 Uiso 1 1 calc R A .
S1 S -0.14697(18) 0.10821(17) 0.38436(11) 0.0495(7) Uani 0.603(4) 1 d PD A 1
C5 C -0.0366(5) 0.1812(4) 0.4336(4) 0.0174(11) Uani 0.603(4) 1 d PD A 1
N7 N 0.0367(5) 0.2328(4) 0.4704(5) 0.0214(11) Uani 0.603(4) 1 d PD A 1
B1 B -0.0788(8) 0.1671(7) 0.4011(7) 0.034(3) Uani 0.397(4) 1 d PD A 2
F1 F 0.0153(8) 0.1868(9) 0.4692(7) 0.092(4) Uani 0.397(4) 1 d PD A 2
F2 F -0.0642(7) 0.2372(5) 0.3190(5) 0.072(2) Uani 0.397(4) 1 d PD A 2
F3 F -0.0755(7) 0.0679(4) 0.3584(6) 0.073(2) Uani 0.397(4) 1 d PD A 2
F4 F -0.1888(4) 0.1906(4) 0.4461(4) 0.0494(17) Uani 0.397(4) 1 d PD A 2
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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N6 Cu1 N6 180.0 4_545 6_566
N6 Cu1 N1 90.93(7) 4_545 7_556
N6 Cu1 N1 89.07(7) 6_566 7_556
N6 Cu1 N1 89.07(7) 4_545 .
N6 Cu1 N1 90.93(7) 6_566 .
N1 Cu1 N1 180.0 7_556 .
N6 Cu1 N7 90.51(13) 4_545 7_556
N6 Cu1 N7 89.49(13) 6_566 7_556
N1 Cu1 N7 89.76(16) 7_556 7_556
N1 Cu1 N7 90.24(16) . 7_556
N6 Cu1 N7 89.49(13) 4_545 .
N6 Cu1 N7 90.51(13) 6_566 .
N1 Cu1 N7 90.25(16) 7_556 .
N1 Cu1 N7 89.75(16) . .
N7 Cu1 N7 180.0 7_556 .
C1 N1 N2 109.22(17) . .
C1 N1 Cu1 129.57(15) . .
N2 N1 Cu1 121.06(14) . .
C2 N2 N1 106.25(18) . .
C2 N3 C1 106.98(18) . .
C2 N3 N4 127.93(17) . .
C1 N3 N4 125.05(18) . .
C4 N4 C3 107.17(18) . .
C4 N4 N3 125.09(19) . .
C3 N4 N3 127.59(18) . .
C3 N5 N6 106.32(18) . .
C4 N6 N5 109.47(17) . .
C4 N6 Cu1 128.43(15) . 4
N5 N6 Cu1 121.87(13) . 4
N1 C1 N3 107.86(19) . .
N1 C1 H1 126.1 . .
N3 C1 H1 126.1 . .
N2 C2 N3 109.68(19) . .
N2 C2 H2 125.2 . .
N3 C2 H2 125.2 . .
N5 C3 N4 109.49(19) . .
N5 C3 H3 125.3 . .
N4 C3 H3 125.3 . .
N6 C4 N4 107.55(19) . .
N6 C4 H4 126.2 . .
N4 C4 H4 126.2 . .
N7 C5 S1 177.4(5) . .
C5 N7 Cu1 144.0(5) . .
F1 B1 F3 113.5(8) . .
F1 B1 F4 110.4(8) . .
F3 B1 F4 113.3(8) . .
F1 B1 F2 105.9(8) . .
F3 B1 F2 106.1(7) . .
F4 B1 F2 107.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.9934(18) 4_545
Cu1 N6 1.9934(18) 6_566
Cu1 N1 2.0176(18) 7_556
Cu1 N1 2.0177(18) .
Cu1 N7 2.373(6) 7_556
Cu1 N7 2.373(6) .
O1 H1A 0.87(3) .
N1 C1 1.295(3) .
N1 N2 1.395(3) .
N2 C2 1.298(3) .
N3 C2 1.358(3) .
N3 C1 1.360(3) .
N3 N4 1.377(2) .
N4 C4 1.358(3) .
N4 C3 1.359(3) .
N5 C3 1.299(3) .
N5 N6 1.388(2) .
N6 C4 1.298(3) .
N6 Cu1 1.9934(18) 4
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 H4 0.9500 .
S1 C5 1.640(5) .
C5 N7 1.133(7) .
B1 F1 1.363(8) .
B1 F3 1.373(8) .
B1 F4 1.379(8) .
B1 F2 1.390(9) .
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
N6 Cu1 N1 C1 143.3(2) 4_545 .
N6 Cu1 N1 C1 -36.7(2) 6_566 .
N1 Cu1 N1 C1 -151(7) 7_556 .
N7 Cu1 N1 C1 -126.2(2) 7_556 .
N7 Cu1 N1 C1 53.8(2) . .
N6 Cu1 N1 N2 -41.52(17) 4_545 .
N6 Cu1 N1 N2 138.48(17) 6_566 .
N1 Cu1 N1 N2 24(7) 7_556 .
N7 Cu1 N1 N2 49.0(2) 7_556 .
N7 Cu1 N1 N2 -131.0(2) . .
C1 N1 N2 C2 -0.1(3) . .
Cu1 N1 N2 C2 -176.15(16) . .
C2 N3 N4 C4 -86.9(3) . .
C1 N3 N4 C4 90.4(3) . .
C2 N3 N4 C3 98.0(3) . .
C1 N3 N4 C3 -84.6(3) . .
C3 N5 N6 C4 -0.6(2) . .
C3 N5 N6 Cu1 -175.51(14) . 4
N2 N1 C1 N3 0.0(3) . .
Cu1 N1 C1 N3 175.59(15) . .
C2 N3 C1 N1 0.1(3) . .
N4 N3 C1 N1 -177.7(2) . .
N1 N2 C2 N3 0.2(3) . .
C1 N3 C2 N2 -0.2(3) . .
N4 N3 C2 N2 177.5(2) . .
N6 N5 C3 N4 0.8(2) . .
C4 N4 C3 N5 -0.7(2) . .
N3 N4 C3 N5 175.05(19) . .
N5 N6 C4 N4 0.2(2) . .
Cu1 N6 C4 N4 174.66(13) 4 .
C3 N4 C4 N6 0.3(2) . .
N3 N4 C4 N6 -175.57(18) . .
S1 C5 N7 Cu1 150(11) . .
N6 Cu1 N7 C5 -11.8(8) 4_545 .
N6 Cu1 N7 C5 168.2(8) 6_566 .
N1 Cu1 N7 C5 -102.7(8) 7_556 .
N1 Cu1 N7 C5 77.3(8) . .
N7 Cu1 N7 C5 114(3) 7_556 .
