#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211860.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_7211860
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 Br Cu6 N12 O6'
_chemical_formula_sum            'C17 H11 Br Cu6 N12 O6'
_chemical_formula_weight         940.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                   20.3711(5)
_cell_length_b                   20.3711(5)
_cell_length_c                   13.7711(8)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      1.4
_cell_volume                     5714.8(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17794
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    5.839
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3632.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3402
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0366
_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)+(0.0558P)²+4.3037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                2588
_reflns_number_total             3419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915850b.txt
_cod_data_source_block           'data_cu1'
_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_database_code               7211860
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
Br1 Br 0.0000 0.0000 0.0000 0.0379(4) Uani 1 8 d S
Br2 Br 0.0000 0.0000 0.25034(9) 0.0366(2) Uani 1 4 d S
Br3 Br 0.5000 0.5000 0.0000 0.0392(4) Uani 1 8 d S
Cu1 Cu 0.01634(4) 0.11757(5) 0.12555(6) 0.0583(3) Uani 1 1 d .
Cu2 Cu 0.28272(5) 0.21734(5) 0.12290(4) 0.05069(19) Uani 1 1 d .
Cu3 Cu 0.51526(4) 0.38291(6) 0.12822(6) 0.0608(3) Uani 1 1 d .
O1 O 0.36681(18) 0.1367(2) 0.08034(18) 0.0394(6) Uani 1 1 d .
O2 O 0.57392(18) 0.1264(2) 0.2576(2) 0.0593(10) Uani 1 1 d .
O3 O 0.6682(2) 0.1259(4) 0.1841(3) 0.120(2) Uani 1 1 d U
N1 N 0.1092(3) 0.1241(3) 0.1283(3) 0.0405(13) Uani 1 1 d .
N2 N 0.2111(3) 0.1593(3) 0.1269(3) 0.0432(14) Uani 1 1 d .
N3 N 0.1496(3) 0.0706(3) 0.1250(3) 0.0396(14) Uani 1 1 d .
N4 N 0.3382(3) 0.2906(3) 0.1268(3) 0.0410(14) Uani 1 1 d .
N5 N 0.4279(3) 0.3515(3) 0.1292(3) 0.0432(15) Uani 1 1 d .
N6 N 0.3756(3) 0.3924(3) 0.1273(3) 0.0418(13) Uani 1 1 d .
C1 C 0.3950(3) 0.1325(2) 0.0000 0.0350(14) Uani 1 2 d SD
C2 C 0.4702(3) 0.12960(19) 0.0000 0.0339(14) Uani 1 2 d SD
C3 C 0.5053(2) 0.12833(17) 0.0866(3) 0.0382(10) Uani 1 1 d D
H3 H 0.4827 0.1291 0.1453 0.046 Uiso 1 1 calc R
C4 C 0.5724(2) 0.1260(2) 0.0870(4) 0.0495(13) Uani 1 1 d D
C5 C 0.6062(4) 0.1245(4) 0.0000 0.055(2) Uani 1 2 d SD
H5 H 0.6518 0.1226 0.0000 0.066 Uiso 1 2 calc SR
C6 C 0.6116(3) 0.1244(3) 0.1805(3) 0.0647(19) Uani 1 1 d D
C7 C 0.1474(4) 0.1756(4) 0.1296(4) 0.0436(19) Uani 1 1 d .
H7 H 0.1322 0.2186 0.1322 0.052 Uiso 1 1 calc R
C8 C 0.2084(4) 0.0938(4) 0.1253(4) 0.0453(17) Uani 1 1 d .
H8 H 0.2456 0.0673 0.1245 0.054 Uiso 1 1 calc R
C9 C 0.4042(4) 0.2906(3) 0.1278(4) 0.0420(17) Uani 1 1 d .
H9 H 0.4299 0.2529 0.1274 0.050 Uiso 1 1 calc R
C10 C 0.3232(4) 0.3539(3) 0.1268(4) 0.0398(17) Uani 1 1 d .
H10B H 0.2803 0.3697 0.1264 0.048 Uiso 1 1 calc R
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'
Br Br -0.2901 2.4595 '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 N1 155.7(2) 3 .
N3 Cu1 Br1 99.84(16) 3 .
N1 Cu1 Br1 100.36(17) . .
N4 Cu2 N2 165.76(16) . .
N6 Cu3 N5 155.7(2) 3_655 .
C7 N1 N3 106.5(5) . .
C7 N1 Cu1 130.6(6) . .
N3 N1 Cu1 122.9(4) . .
C8 N2 C7 102.1(7) . .
C8 N2 Cu2 131.3(6) . .
C7 N2 Cu2 126.6(6) . .
C8 N3 N1 105.5(5) . .
C8 N3 Cu1 131.7(5) . 4
N1 N3 Cu1 122.8(4) . 4
C10 N4 C9 103.3(6) . .
C10 N4 Cu2 129.5(5) . .
C9 N4 Cu2 127.1(6) . .
C9 N5 N6 106.6(5) . .
C9 N5 Cu3 131.1(5) . .
N6 N5 Cu3 122.3(5) . .
C10 N6 N5 105.7(5) . .
C10 N6 Cu3 130.8(5) . 4_565
N5 N6 Cu3 123.4(5) . 4_565
O1 C1 O1 124.7(6) 10 .
O1 C1 C2 117.5(3) 10 .
O1 C1 C2 117.5(3) . .
C3 C2 C3 118.1(6) . 10
C3 C2 C1 121.0(3) . .
C3 C2 C1 121.0(3) 10 .
C4 C3 C2 121.1(5) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.7(5) . .
C3 C4 C6 122.0(5) . .
C5 C4 C6 118.3(5) . .
C4 C5 C4 120.1(7) 10 .
C4 C5 H5 119.9 10 .
C4 C5 H5 119.9 . .
O3 C6 O2 123.3(5) . .
O3 C6 C4 124.2(5) . .
O2 C6 C4 112.3(5) . .
N1 C7 N2 112.1(7) . .
N1 C7 H7 124.0 . .
N2 C7 H7 124.0 . .
N3 C8 N2 113.8(7) . .
N3 C8 H8 123.1 . .
N2 C8 H8 123.1 . .
N5 C9 N4 111.4(7) . .
N5 C9 H9 124.3 . .
N4 C9 H9 124.3 . .
N6 C10 N4 113.0(7) . .
N6 C10 H10B 123.5 . .
N4 C10 H10B 123.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.9726(10) .
Cu1 N3 1.887(5) 3
Cu1 N1 1.898(6) .
Cu2 N4 1.873(7) .
Cu2 N2 1.879(7) .
Cu3 N6 1.887(6) 3_655
Cu3 N5 1.890(6) .
O1 C1 1.249(4) .
O2 C6 1.311(6) .
O3 C6 1.154(7) .
N1 C7 1.307(9) .
N1 N3 1.366(8) .
N2 C8 1.335(10) .
N2 C7 1.340(10) .
N3 C8 1.289(10) .
N3 Cu1 1.887(5) 4
N4 C10 1.325(9) .
N4 C9 1.344(10) .
N5 C9 1.332(9) .
N5 N6 1.353(7) .
N6 C10 1.325(9) .
N6 Cu3 1.887(6) 4_565
C1 O1 1.249(4) 10
C1 C2 1.534(8) .
C2 C3 1.391(5) .
C2 C3 1.391(5) 10
C3 C4 1.368(6) .
C3 H3 0.9300 .
C4 C5 1.382(7) .
C4 C6 1.516(7) .
C5 C4 1.382(6) 10
C5 H5 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 H10B 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
N3 Cu1 N1 C7 -1.9(8) 3 .
Br1 Cu1 N1 C7 144.1(5) . .
N3 Cu1 N1 N3 -178.9(5) 3 .
Br1 Cu1 N1 N3 -33.0(4) . .
N4 Cu2 N2 C8 -169.3(6) . .
N4 Cu2 N2 C7 12.7(9) . .
C7 N1 N3 C8 0.4(6) . .
Cu1 N1 N3 C8 178.1(3) . .
C7 N1 N3 Cu1 178.2(4) . 4
Cu1 N1 N3 Cu1 -4.1(5) . 4
N2 Cu2 N4 C10 -14.8(9) . .
N2 Cu2 N4 C9 167.1(6) . .
N6 Cu3 N5 C9 -1.5(8) 3_655 .
N6 Cu3 N5 N6 -178.4(5) 3_655 .
C9 N5 N6 C10 1.2(5) . .
Cu3 N5 N6 C10 178.8(4) . .
C9 N5 N6 Cu3 -180.0(3) . 4_565
Cu3 N5 N6 Cu3 -2.4(5) . 4_565
O1 C1 C2 C3 176.6(4) 10 .
O1 C1 C2 C3 3.2(5) . .
O1 C1 C2 C3 -3.2(5) 10 10
O1 C1 C2 C3 -176.6(4) . 10
C3 C2 C3 C4 0.1(6) 10 .
C1 C2 C3 C4 -179.7(2) . .
C2 C3 C4 C5 -0.4(5) . .
C2 C3 C4 C6 -179.8(3) . .
C3 C4 C5 C4 0.6(9) . 10
C6 C4 C5 C4 -180.0(5) . 10
C3 C4 C6 O3 -175.7(6) . .
C5 C4 C6 O3 4.9(9) . .
C3 C4 C6 O2 -1.0(7) . .
C5 C4 C6 O2 179.6(6) . .
N3 N1 C7 N2 0.3(6) . .
Cu1 N1 C7 N2 -177.1(4) . .
C8 N2 C7 N1 -0.9(6) . .
Cu2 N2 C7 N1 177.6(4) . .
N1 N3 C8 N2 -1.1(7) . .
Cu1 N3 C8 N2 -178.6(4) 4 .
C7 N2 C8 N3 1.2(7) . .
Cu2 N2 C8 N3 -177.1(3) . .
N6 N5 C9 N4 -1.1(6) . .
Cu3 N5 C9 N4 -178.5(4) . .
C10 N4 C9 N5 0.6(6) . .
Cu2 N4 C9 N5 179.1(3) . .
N5 N6 C10 N4 -0.9(6) . .
Cu3 N6 C10 N4 -179.6(4) 4_565 .
C9 N4 C10 N6 0.2(6) . .
Cu2 N4 C10 N6 -178.2(4) . .
