#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/27/7212729.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_7212729
loop_
_publ_author_name
'Wang, Chunling'
'Ren, Yuanhang'
'Du, Chengbo'
'Yue, Bin'
'Kong, Zuping'
'Weng, Linhong'
'He, Heyong'
_publ_section_title
;
 Honeycomb nanoscale-porous material constructed from copper complexes and
 mixed-addenda Lindqvist-type polyoxoanions
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3522
_journal_paper_doi               10.1039/c004543h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C54 H24 Cu3 N6 O50 S12 V3.96 W8.04'
_chemical_formula_weight         3812.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   23.717(6)
_cell_length_b                   23.717(6)
_cell_length_c                   22.033(8)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      1.72
_cell_volume                     10733(5)
_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      273(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.1325
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47713
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.900
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10996
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.849
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.0728
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.3215
_reflns_number_gt                1764
_reflns_number_total             4317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c004543h.txt
_cod_data_source_block           192
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P6/mcc
_cod_original_formula_sum        'C54 H24 Cu3 N6 O50 S12 V3.96 W8.04 '
_cod_database_code               7212729
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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 0.5000 0.5000 1.0000 0.0769(14) Uani 1 4 d S
V1 V 0.58724(4) 0.33291(4) 0.18932(3) 0.0456(3) Uani 0.33 1 d P
W1 W 0.58724(4) 0.33291(4) 0.18932(3) 0.0456(3) Uani 0.67 1 d P
S1 S 0.6278(6) 0.4696(6) 1.0355(5) 0.099(3) Uiso 0.50 1 d PD
S2 S 0.6112(8) 0.6373(8) 1.0370(7) 0.146(5) Uiso 0.50 1 d PD
O1 O 0.6025(4) 0.3975(4) 0.2500 0.067(4) Uani 1 2 d S
O2 O 0.5287(6) 0.3326(6) 0.1452(5) 0.091(4) Uani 1 1 d .
O3 O 0.5391(7) 0.2695(4) 0.2500 0.063(4) Uani 1 2 d S
O4 O 0.6667 0.3333 0.2500 0.054(6) Uani 1 6 d S
O5 O 0.6023(5) 0.2695(5) 0.1527(5) 0.065(3) Uani 1 1 d .
O6 O 0.6035(11) 0.5019(12) 1.0000 0.114(8) Uani 1 2 d SD
O7 O 0.5478(12) 0.6001(10) 1.0000 0.105(7) Uani 1 2 d SD
C1 C 0.5000 0.5000 0.7842(8) 0.091(9) Uani 1 2 d SD
C2 C 0.4846(12) 0.5390(10) 0.8169(7) 0.110(9) Uani 1 1 d D
H2 H 0.4731 0.5659 0.7961 0.133 Uiso 1 1 calc R
C3 C 0.4852(11) 0.5407(10) 0.8788(7) 0.100(8) Uani 1 1 d D
H3 H 0.4758 0.5689 0.9000 0.120 Uiso 1 1 calc R
C4 C 0.602(2) 0.3906(12) 1.0000 0.148(14) Uiso 1 2 d SD
C5 C 0.7066(13) 0.498(3) 1.0000 0.23(2) Uiso 1 2 d SD
C6 C 0.604(3) 0.704(2) 1.070(2) 0.18(2) Uiso 0.50 1 d PD
C7 C 0.682(2) 0.643(4) 1.0000 0.32(4) Uiso 1 2 d SD
N1 N 0.5000 0.5000 0.9082(7) 0.067(5) Uani 1 2 d SD
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'
V V 0.3005 0.5294 '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'
W W -0.8490 6.8722 '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'
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 N1 180.000(11) 13_667 .
N1 Cu1 O7 90.000(5) 13_667 13_667
N1 Cu1 O7 90.000(9) . 13_667
N1 Cu1 O7 90.000(5) 13_667 .
N1 Cu1 O7 90.000(5) . .
O7 Cu1 O7 180.000(4) 13_667 .
N1 Cu1 O6 90.000(4) 13_667 13_667
N1 Cu1 O6 90.000(7) . 13_667
O7 Cu1 O6 90.6(9) 13_667 13_667
O7 Cu1 O6 89.4(9) . 13_667
N1 Cu1 O6 90.000(7) 13_667 .
N1 Cu1 O6 90.000(7) . .
O7 Cu1 O6 89.4(9) 13_667 .
O7 Cu1 O6 90.6(9) . .
O6 Cu1 O6 180.000(4) 13_667 .
O2 V1 O5 103.4(5) . .
O2 V1 O3 103.5(6) . .
O5 V1 O3 87.1(4) . .
O2 V1 O5 103.9(5) . 3_665
O5 V1 O5 87.4(7) . 3_665
O3 V1 O5 152.6(5) . 3_665
O2 V1 O1 103.2(6) . .
O5 V1 O1 153.4(5) . .
O3 V1 O1 86.60(14) . .
O5 V1 O1 86.4(4) 3_665 .
O2 V1 O4 179.7(5) . .
O5 V1 O4 76.9(3) . .
O3 V1 O4 76.3(4) . .
O5 V1 O4 76.3(3) 3_665 .
O1 V1 O4 76.5(4) . .
O6 S1 S1 56.1(6) . 16_557
O6 S1 C5 100.9(17) . .
S1 S1 C5 64.5(5) 16_557 .
O6 S1 C4 107.4(14) . .
S1 S1 C4 64.6(5) 16_557 .
C5 S1 C4 87(2) . .
O7 S2 S2 58.0(8) . 16_557
O7 S2 C7 114.1(19) . .
S2 S2 C7 63.4(7) 16_557 .
O7 S2 C6 102(2) . .
S2 S2 C6 113.1(19) 16_557 .
C7 S2 C6 127(4) . .
W1 O1 V1 0.00(6) 10_665 10_665
W1 O1 V1 116.4(8) 10_665 .
V1 O1 V1 116.4(8) 10_665 .
W1 O3 V1 0.00(5) 12 12
W1 O3 V1 117.5(7) 12 .
V1 O3 V1 117.5(7) 12 .
W1 O4 V1 0.00(5) 11_655 11_655
W1 O4 W1 89.94(4) 11_655 2_655
V1 O4 W1 89.94(4) 11_655 2_655
W1 O4 V1 89.94(4) 11_655 2_655
V1 O4 V1 89.94(4) 11_655 2_655
W1 O4 V1 0.00(4) 2_655 2_655
W1 O4 W1 89.76(3) 11_655 12
V1 O4 W1 89.76(3) 11_655 12
W1 O4 W1 90.54(4) 2_655 12
V1 O4 W1 90.54(4) 2_655 12
W1 O4 V1 89.76(3) 11_655 12
V1 O4 V1 89.76(3) 11_655 12
W1 O4 V1 90.54(4) 2_655 12
V1 O4 V1 90.54(4) 2_655 12
W1 O4 V1 0.00(7) 12 12
W1 O4 W1 90.54(4) 11_655 3_665
V1 O4 W1 90.54(4) 11_655 3_665
W1 O4 W1 89.76(3) 2_655 3_665
V1 O4 W1 89.76(3) 2_655 3_665
W1 O4 W1 179.57(4) 12 3_665
V1 O4 W1 179.57(4) 12 3_665
W1 O4 V1 90.54(4) 11_655 3_665
V1 O4 V1 90.54(4) 11_655 3_665
W1 O4 V1 89.76(3) 2_655 3_665
V1 O4 V1 89.76(3) 2_655 3_665
W1 O4 V1 179.57(4) 12 3_665
V1 O4 V1 179.57(4) 12 3_665
W1 O4 V1 0.00(5) 3_665 3_665
W1 O4 V1 89.76(3) 11_655 10_665
V1 O4 V1 89.76(3) 11_655 10_665
W1 O4 V1 179.57(4) 2_655 10_665
V1 O4 V1 179.57(4) 2_655 10_665
W1 O4 V1 89.76(3) 12 10_665
V1 O4 V1 89.76(3) 12 10_665
W1 O4 V1 89.94(4) 3_665 10_665
V1 O4 V1 89.94(4) 3_665 10_665
W1 O4 W1 89.76(3) 11_655 10_665
V1 O4 W1 89.76(3) 11_655 10_665
W1 O4 W1 179.57(4) 2_655 10_665
V1 O4 W1 179.57(4) 2_655 10_665
W1 O4 W1 89.76(3) 12 10_665
V1 O4 W1 89.76(3) 12 10_665
W1 O4 W1 89.94(4) 3_665 10_665
V1 O4 W1 89.94(4) 3_665 10_665
V1 O4 W1 0.00(4) 10_665 10_665
W1 O4 V1 179.57(4) 11_655 .
V1 O4 V1 179.57(4) 11_655 .
W1 O4 V1 89.76(3) 2_655 .
V1 O4 V1 89.76(3) 2_655 .
W1 O4 V1 89.94(4) 12 .
V1 O4 V1 89.94(4) 12 .
W1 O4 V1 89.76(3) 3_665 .
V1 O4 V1 89.76(3) 3_665 .
V1 O4 V1 90.54(4) 10_665 .
W1 O4 V1 90.54(4) 10_665 .
V1 O5 W1 117.1(6) . 2_655
V1 O5 V1 117.1(6) . 2_655
W1 O5 V1 0.00(5) 2_655 2_655
S1 O6 S1 67.7(13) . 16_557
S1 O6 Cu1 132.5(12) . .
S1 O6 Cu1 132.5(12) 16_557 .
S2 O7 S2 63.9(16) . 16_557
S2 O7 Cu1 118.5(12) . .
S2 O7 Cu1 118.5(12) 16_557 .
C2 C1 C2 116.0(18) 4_665 .
C2 C1 C1 122.0(9) 4_665 7_556
C2 C1 C1 122.0(9) . 7_556
C1 C2 C3 123.1(16) . .
N1 C3 C2 117.6(16) . .
S1 C4 S1 50.7(10) . 16_557
S1 C5 S1 51.0(10) 16_557 .
S2 C7 S2 53.2(13) 16_557 .
C3 N1 C3 122.5(18) . 4_665
C3 N1 Cu1 118.8(9) . .
C3 N1 Cu1 118.8(9) 4_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.023(15) 13_667
Cu1 N1 2.023(15) .
Cu1 O7 2.06(2) 13_667
Cu1 O7 2.06(2) .
Cu1 O6 2.432(19) 13_667
Cu1 O6 2.432(19) .
V1 O2 1.692(13) .
V1 O5 1.891(10) .
V1 O3 1.907(8) .
V1 O5 1.923(10) 3_665
V1 O1 1.927(8) .
V1 O4 2.3059(8) .
S1 O6 1.405(17) .
S1 S1 1.57(2) 16_557
S1 C5 1.818(19) .
S1 C4 1.829(18) .
S2 O7 1.54(2) .
S2 S2 1.63(3) 16_557
S2 C7 1.82(2) .
S2 C6 1.83(2) .
O1 W1 1.927(8) 10_665
O1 V1 1.927(8) 10_665
O3 W1 1.907(8) 12
O3 V1 1.907(8) 12
O4 W1 2.3059(8) 11_655
O4 V1 2.3059(8) 11_655
O4 W1 2.3059(8) 2_655
O4 V1 2.3059(8) 2_655
O4 W1 2.3059(8) 12
O4 V1 2.3059(8) 12
O4 W1 2.3059(8) 3_665
O4 V1 2.3059(8) 3_665
O4 V1 2.3059(8) 10_665
O4 W1 2.3059(8) 10_665
O5 W1 1.923(10) 2_655
O5 V1 1.923(10) 2_655
O6 S1 1.405(17) 16_557
O7 S2 1.54(2) 16_557
C1 C2 1.359(19) 4_665
C1 C2 1.359(19) .
C1 C1 1.51(3) 7_556
C2 C3 1.36(2) .
C3 N1 1.345(17) .
C4 S1 1.829(18) 16_557
C5 S1 1.818(19) 16_557
C7 S2 1.821(19) 16_557
N1 C3 1.345(17) 4_665
