#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211861.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_7211861
loop_
_publ_author_name
'Zhang, Zhi-Ling'
'Shen, Gui-Lan'
'Cheng, Ying'
'Ding, You-Bang'
'Yin, Ye-Gao'
'Li, Dan'
_publ_section_title
;
 Isomorphic polysupramolecules assembled from mixed valent Cu-triazolate
 sheets, benzene-1,3,5-tricarboxylates and halides
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1171
_journal_paper_doi               10.1039/b915850b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C17 H11 Cl Cu6 N12 O6'
_chemical_formula_sum            'C17 H11 Cl Cu6 N12 O6'
_chemical_formula_weight         896.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                   20.321(2)
_cell_length_b                   20.321
_cell_length_c                   13.6990(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.4
_cell_volume                     5656.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SMART
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and 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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27321
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    4.581
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2497
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0600
_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)+(0.0991P)²+4.7487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                1408
_reflns_number_total             2498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915850b.txt
_cod_data_source_block           'data_cu2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_cell_volume        5656.9(6)
_cod_original_sg_symbol_H-M      P4/ncc
_cod_database_code               7211861
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, 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 0.63266(5) 0.73511(5) 0.08204(11) 0.0704(5) Uani 1 1 d . . .
Cu2 Cu 0.46931(6) 0.96885(6) 0.12761(9) 0.0690(5) Uani 1 1 d . . .
Cu3 Cu 0.36721(5) 1.23534(5) 0.16431(11) 0.0706(5) Uani 1 1 d . . .
Cl1 Cl 0.7500 0.7500 -0.0015(4) 0.0503(10) Uani 1 4 d S . .
Cl2 Cl 0.2500 1.2500 0.2507(4) 0.0521(10) Uani 1 4 d S . .
N1 N 0.6014(3) 0.8220(3) 0.0902(6) 0.0528(18) Uani 1 1 d . . .
N2 N 0.6427(3) 0.8747(3) 0.0913(6) 0.0558(19) Uani 1 1 d . . .
N3 N 0.5403(3) 0.9109(3) 0.1078(5) 0.0552(19) Uani 1 1 d . . .
N4 N 0.4126(3) 1.0414(3) 0.1372(6) 0.062(2) Uani 1 1 d . . .
N5 N 0.3761(3) 1.1431(3) 0.1553(5) 0.0518(18) Uani 1 1 d . . .
N6 N 0.3229(3) 1.1021(3) 0.1560(6) 0.0507(18) Uani 1 1 d . . .
C1 C 0.5419(4) 0.8464(4) 0.1020(7) 0.064(3) Uani 1 1 d . . .
H1 H 0.5043 0.8203 0.1059 0.076 Uiso 1 1 calc R . .
C2 C 0.6055(4) 0.9271(5) 0.1005(6) 0.056(2) Uani 1 1 d . . .
H2 H 0.6214 0.9700 0.1020 0.067 Uiso 1 1 calc R . .
C3 C 0.4275(4) 1.1032(4) 0.1440(7) 0.059(3) Uani 1 1 d . . .
H3 H 0.4706 1.1185 0.1413 0.071 Uiso 1 1 calc R . .
C4 C 0.3474(4) 1.0419(4) 0.1463(7) 0.058(2) Uani 1 1 d . . .
H4 H 0.3217 1.0040 0.1460 0.070 Uiso 1 1 calc R . .
O1 O 0.3852(18) 0.8853(17) 0.1730(19) 0.038(7) Uani 0.50 1 d PDU A -1
O2 O 0.381(2) 0.892(2) 0.336(2) 0.059(10) Uani 0.50 1 d PDU A -1
O3 O 0.1747(5) 0.8793(6) 0.5064(9) 0.072(3) Uani 0.50 1 d PDU A -1
O4 O 0.0805(6) 0.8719(10) 0.4294(12) 0.107(5) Uani 0.50 1 d PDU A -1
O5 O 0.0842(6) 0.8761(10) 0.0607(12) 0.108(5) Uani 0.50 1 d PDU A -1
O6 O 0.1797(5) 0.8758(5) -0.0123(8) 0.058(3) Uani 0.50 1 d PDU A -1
C5 C 0.2815(3) 0.8800(3) 0.2505(8) 0.043(3) Uani 0.50 1 d PGDU A -1
C6 C 0.2463(4) 0.8789(5) 0.3374(6) 0.043(4) Uani 0.50 1 d PGDU A -1
H6 H 0.2684 0.8802 0.3968 0.052 Uiso 0.50 1 calc PR A -1
C7 C 0.1779(4) 0.8760(5) 0.3356(7) 0.060(5) Uani 0.50 1 d PGDU A -1
C8 C 0.1449(3) 0.8741(4) 0.2469(9) 0.057(5) Uani 0.50 1 d PGDU A -1
H8 H 0.0991 0.8721 0.2457 0.069 Uiso 0.50 1 calc PR A -1
C9 C 0.1801(5) 0.8751(5) 0.1599(7) 0.050(4) Uani 0.50 1 d PGDU A -1
C10 C 0.2484(4) 0.8781(5) 0.1617(6) 0.051(4) Uani 0.50 1 d PGDU A -1
H10 H 0.2720 0.8788 0.1035 0.061 Uiso 0.50 1 calc PR A -1
C11 C 0.3562(4) 0.8834(5) 0.2533(16) 0.037(4) Uani 0.50 1 d PDU A -1
C12 C 0.1413(6) 0.8750(9) 0.4299(9) 0.061(6) Uani 0.50 1 d PDU A -1
C13 C 0.1455(6) 0.8731(8) 0.0638(8) 0.060(6) Uani 0.50 1 d PDU A -1
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'
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
N1 Cu1 N2 154.6(3) . 3_655
N1 Cu1 Cl1 102.82(19) . .
N2 Cu1 Cl1 102.3(2) 3_655 .
N4 Cu2 N3 166.6(3) . .
N4 Cu2 O2 99.5(9) . 7_455
N3 Cu2 O2 93.8(9) . 7_455
N5 Cu3 N6 154.2(3) . 3_665
N5 Cu3 Cl2 103.0(2) . .
N6 Cu3 Cl2 102.5(2) 3_665 .
Cu1 Cl1 Cu1 79.35(8) 2_665 3_655
Cu1 Cl1 Cu1 79.35(8) 2_665 4_565
Cu1 Cl1 Cu1 129.1(2) 3_655 4_565
Cu1 Cl1 Cu1 129.1(2) 2_665 .
Cu1 Cl1 Cu1 79.35(8) 3_655 .
Cu1 Cl1 Cu1 79.35(8) 4_565 .
Cu3 Cl2 Cu3 78.71(8) 4_465 .
Cu3 Cl2 Cu3 78.71(8) 4_465 2_575
Cu3 Cl2 Cu3 127.5(2) . 2_575
Cu3 Cl2 Cu3 127.5(2) 4_465 3_665
Cu3 Cl2 Cu3 78.71(8) . 3_665
Cu3 Cl2 Cu3 78.71(8) 2_575 3_665
C1 N1 N2 105.5(6) . .
C1 N1 Cu1 132.2(5) . .
N2 N1 Cu1 122.1(5) . .
C2 N2 N1 106.5(6) . .
C2 N2 Cu1 130.1(6) . 4_565
N1 N2 Cu1 123.3(5) . 4_565
C1 N3 C2 102.3(7) . .
C1 N3 Cu2 130.7(6) . .
C2 N3 Cu2 127.0(6) . .
C3 N4 C4 102.6(7) . .
C3 N4 Cu2 128.5(6) . .
C4 N4 Cu2 128.6(6) . .
C3 N5 N6 104.5(6) . .
C3 N5 Cu3 133.4(6) . .
N6 N5 Cu3 122.0(5) . .
C4 N6 N5 105.4(6) . .
C4 N6 Cu3 131.6(5) . 4_465
N5 N6 Cu3 123.0(5) . 4_465
N3 C1 N1 114.0(7) . .
N3 C1 H1 123.0 . .
N1 C1 H1 123.0 . .
N2 C2 N3 111.7(8) . .
N2 C2 H2 124.2 . .
N3 C2 H2 124.2 . .
N4 C3 N5 114.5(8) . .
N4 C3 H3 122.7 . .
N5 C3 H3 122.7 . .
N6 C4 N4 113.0(7) . .
N6 C4 H4 123.5 . .
N4 C4 H4 123.5 . .
C11 O2 Cu2 125(3) . 7_455
C6 C5 C10 120.0 . .
C6 C5 C11 119.6(11) . .
C10 C5 C11 120.4(11) . .
C7 C6 C5 120.0 . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C8 C7 C6 120.0 . .
C8 C7 C12 121.0(9) . .
C6 C7 C12 119.0(9) . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 C13 120.9(9) . .
C10 C9 C13 119.1(9) . .
C9 C10 C5 120.0 . .
C9 C10 H10 120.0 . .
C5 C10 H10 120.0 . .
O1 C11 O2 127.0(16) . .
O1 C11 C5 117(2) . .
O2 C11 C5 116(2) . .
O4 C12 O3 123.3(13) . .
O4 C12 C7 119.6(12) . .
O3 C12 C7 117.0(11) . .
O5 C13 O6 121.5(13) . .
O5 C13 C9 119.8(12) . .
O6 C13 C9 118.2(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.880(6) .
Cu1 N2 1.888(6) 3_655
Cu1 Cl1 2.662(3) .
Cu2 N4 1.876(7) .
Cu2 N3 1.882(7) .
Cu2 O2 2.43(5) 7_455
Cu3 N5 1.887(6) .
Cu3 N6 1.889(6) 3_665
Cu3 Cl2 2.677(3) .
Cl1 Cu1 2.662(2) 2_665
Cl1 Cu1 2.662(2) 3_655
Cl1 Cu1 2.662(2) 4_565
Cl2 Cu3 2.677(3) 4_465
Cl2 Cu3 2.677(3) 2_575
Cl2 Cu3 2.677(3) 3_665
N1 C1 1.317(9) .
N1 N2 1.362(8) .
N2 C2 1.312(10) .
N2 Cu1 1.888(6) 4_565
N3 C1 1.314(10) .
N3 C2 1.368(10) .
N4 C3 1.296(11) .
N4 C4 1.331(10) .
N5 C3 1.331(10) .
N5 N6 1.366(8) .
N6 C4 1.327(9) .
N6 Cu3 1.889(6) 4_465
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
O1 C11 1.248(10) .
O2 C11 1.248(10) .
O2 Cu2 2.43(5) 7_455
O3 C12 1.252(9) .
O4 C12 1.237(9) .
O5 C13 1.249(9) .
O6 C13 1.253(9) .
C5 C6 1.3900 .
C5 C10 1.3900 .
C5 C11 1.520(9) .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 C8 1.3900 .
C7 C12 1.490(9) .
C8 C9 1.3900 .
C8 H8 0.9300 .
C9 C10 1.3900 .
C9 C13 1.493(9) .
C10 H10 0.9300 .
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
N1 Cu1 Cl1 Cu1 92.3(2) . 2_665
N2 Cu1 Cl1 Cu1 -91.6(3) 3_655 2_665
N1 Cu1 Cl1 Cu1 159.1(2) . 3_655
N2 Cu1 Cl1 Cu1 -24.9(3) 3_655 3_655
N1 Cu1 Cl1 Cu1 25.6(3) . 4_565
N2 Cu1 Cl1 Cu1 -158.3(3) 3_655 4_565
N5 Cu3 Cl2 Cu3 -26.1(3) . 4_465
N6 Cu3 Cl2 Cu3 158.5(2) 3_665 4_465
N5 Cu3 Cl2 Cu3 -92.2(2) . 2_575
N6 Cu3 Cl2 Cu3 92.3(2) 3_665 2_575
N5 Cu3 Cl2 Cu3 -158.4(2) . 3_665
N6 Cu3 Cl2 Cu3 26.2(3) 3_665 3_665
N2 Cu1 N1 C1 -9.9(14) 3_655 .
Cl1 Cu1 N1 C1 161.1(9) . .
N2 Cu1 N1 N2 165.0(10) 3_655 .
Cl1 Cu1 N1 N2 -24.0(7) . .
C1 N1 N2 C2 -1.9(10) . .
Cu1 N1 N2 C2 -178.0(6) . .
C1 N1 N2 Cu1 177.5(6) . 4_565
Cu1 N1 N2 Cu1 1.4(10) . 4_565
N4 Cu2 N3 C1 -164.6(13) . .
O2 Cu2 N3 C1 8.9(12) 7_455 .
N4 Cu2 N3 C2 19.0(19) . .
O2 Cu2 N3 C2 -167.5(11) 7_455 .
N3 Cu2 N4 C3 -21(2) . .
O2 Cu2 N4 C3 165.1(12) 7_455 .
N3 Cu2 N4 C4 164.4(12) . .
O2 Cu2 N4 C4 -9.0(12) 7_455 .
N6 Cu3 N5 C3 10.3(14) 3_665 .
Cl2 Cu3 N5 C3 -159.5(9) . .
N6 Cu3 N5 N6 -167.0(9) 3_665 .
Cl2 Cu3 N5 N6 23.2(7) . .
C3 N5 N6 C4 0.7(10) . .
Cu3 N5 N6 C4 178.6(6) . .
C3 N5 N6 Cu3 -177.1(6) . 4_465
Cu3 N5 N6 Cu3 0.9(10) . 4_465
C2 N3 C1 N1 -1.2(11) . .
Cu2 N3 C1 N1 -178.2(6) . .
N2 N1 C1 N3 2.0(11) . .
Cu1 N1 C1 N3 177.5(6) . .
N1 N2 C2 N3 1.3(11) . .
Cu1 N2 C2 N3 -178.1(6) 4_565 .
C1 N3 C2 N2 -0.2(11) . .
Cu2 N3 C2 N2 177.1(6) . .
C4 N4 C3 N5 -1.1(11) . .
Cu2 N4 C3 N5 -176.4(6) . .
N6 N5 C3 N4 0.2(11) . .
Cu3 N5 C3 N4 -177.3(7) . .
N5 N6 C4 N4 -1.5(11) . .
Cu3 N6 C4 N4 176.0(6) 4_465 .
C3 N4 C4 N6 1.6(11) . .
Cu2 N4 C4 N6 176.8(6) . .
C10 C5 C6 C7 0.0 . .
C11 C5 C6 C7 179.9(3) . .
C5 C6 C7 C8 0.0 . .
C5 C6 C7 C12 -180.0(3) . .
C6 C7 C8 C9 0.0 . .
C12 C7 C8 C9 180.0(3) . .
C7 C8 C9 C10 0.0 . .
C7 C8 C9 C13 180.0(3) . .
C8 C9 C10 C5 0.0 . .
C13 C9 C10 C5 180.0(3) . .
C6 C5 C10 C9 0.0 . .
C11 C5 C10 C9 -179.9(3) . .
Cu2 O2 C11 O1 36(5) 7_455 .
Cu2 O2 C11 C5 -134.7(18) 7_455 .
C6 C5 C11 O1 -178.8(19) . .
C10 C5 C11 O1 1.0(19) . .
C6 C5 C11 O2 -7(3) . .
C10 C5 C11 O2 173(2) . .
C8 C7 C12 O4 0.5(18) . .
C6 C7 C12 O4 -179.5(17) . .
C8 C7 C12 O3 -177.4(14) . .
C6 C7 C12 O3 2.5(15) . .
C8 C9 C13 O5 6.1(17) . .
C10 C9 C13 O5 -173.9(17) . .
C8 C9 C13 O6 178.3(13) . .
C10 C9 C13 O6 -1.7(14) . .
