#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:49:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180450 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/19/7211905.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_7211905
loop_
_publ_author_name
'Yi, Zhihui'
'Yu, Xiaoyang'
'Xia, Wujiong'
'Zhao, Liyan'
'Yang, Chao'
'Chen, Qian'
'Wang, XiaoLin'
'Xu, Xianzhu'
'Zhang, Xiao'
_publ_section_title
;
 Influence of the steric hindrance of organic amines on the supramolecular
 network based on polyoxovanadates
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              242
_journal_paper_doi               10.1039/b916793p
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C12 H54 Cl Co2 N12 O38 V15'
_chemical_formula_weight         1892.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                   12.1200(17)
_cell_length_b                   12.1200(17)
_cell_length_c                   22.053(4)
_cell_measurement_reflns_used    16135
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.36
_cell_volume                     2805.5(8)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       'ω 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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22189
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_T_max  0.7902
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.390
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.0010(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1565P)²+15.1187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2300
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                1059
_reflns_number_total             1264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916793p.txt
_cod_data_source_block           p31c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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(3)/mmc
_cod_database_code               7211905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'
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
V1 V 0.48950(12) 0.51050(12) 0.2500 0.0534(8) Uani 1 4 d S . .
V2 V 0.63102(18) 0.81551(9) 0.17249(9) 0.0618(7) Uani 1 2 d S . .
V3 V 0.43117(7) 0.56883(7) 0.12618(6) 0.0363(5) Uani 1 2 d S . .
Co1 Co 0.3333 0.6667 0.57679(7) 0.0241(5) Uani 1 6 d S . .
Cl1 Cl 0.3333 0.6667 0.2500 0.0471(14) Uani 1 12 d S . .
C1 C 0.2044(5) 0.7956(5) 0.6136(5) 0.047(2) Uani 1 2 d S . .
C2 C 0.2010(5) 0.7990(5) 0.5451(5) 0.047(2) Uani 1 2 d S A .
N1 N 0.2042(10) 0.6746(11) 0.6266(4) 0.037(2) Uani 0.50 1 d P A -1
N2 N 0.2074(9) 0.6807(9) 0.5255(4) 0.0300(19) Uani 0.50 1 d P A -1
O1 O 0.5663(5) 0.6390(6) 0.1852(2) 0.0542(15) Uani 1 1 d . . .
O2 O 0.4839(6) 0.7420(3) 0.1110(2) 0.0383(14) Uani 1 2 d S . .
O3 O 0.4794(3) 0.5206(3) 0.0692(3) 0.058(2) Uani 1 2 d S . .
O4 O 0.6965(12) 0.8483(6) 0.2500 0.073(4) Uani 1 4 d S . .
O5 O 0.7538(9) 0.8769(4) 0.1297(4) 0.089(4) Uani 1 2 d S . .
O6 O 0.5660(6) 0.4340(6) 0.2500 0.106(7) Uani 1 4 d S . .
O1W O 0.0000 0.0000 0.4318(19) 0.171(15) Uani 1 6 d S . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
O6 V1 O1 105.97(16) . .
O6 V1 O1 105.97(16) . 22_665
O1 V1 O1 78.3(3) . 22_665
O6 V1 O1 105.97(16) . 16_556
O1 V1 O1 93.0(3) . 16_556
O1 V1 O1 148.1(3) 22_665 16_556
O6 V1 O1 105.97(16) . 7_665
O1 V1 O1 148.1(3) . 7_665
O1 V1 O1 93.0(3) 22_665 7_665
O1 V1 O1 78.3(3) 16_556 7_665
O6 V1 V3 114.15(5) . .
O1 V1 V3 39.26(16) . .
O1 V1 V3 39.26(16) 22_665 .
O1 V1 V3 123.31(18) 16_556 .
O1 V1 V3 123.31(18) 7_665 .
O6 V1 V3 114.15(5) . 16_556
O1 V1 V3 123.31(18) . 16_556
O1 V1 V3 123.31(18) 22_665 16_556
O1 V1 V3 39.26(16) 16_556 16_556
O1 V1 V3 39.26(16) 7_665 16_556
V3 V1 V3 131.70(10) . 16_556
O5 V2 O4 104.3(5) . .
O5 V2 O1 112.09(16) . 24_565
O4 V2 O1 89.8(2) . 24_565
O5 V2 O1 112.10(16) . .
O4 V2 O1 89.8(2) . .
O1 V2 O1 134.4(3) 24_565 .
O5 V2 O2 102.5(4) . .
O4 V2 O2 153.2(4) . .
O1 V2 O2 80.11(16) 24_565 .
O1 V2 O2 80.11(16) . .
O5 V2 V3 111.8(3) . 3_665
O4 V2 V3 126.1(2) . 3_665
O1 V2 V3 40.20(15) 24_565 3_665
O1 V2 V3 110.74(17) . 3_665
O2 V2 V3 39.93(6) . 3_665
O5 V2 V3 111.8(3) . .
O4 V2 V3 126.1(2) . .
O1 V2 V3 110.74(17) 24_565 .
O1 V2 V3 40.20(15) . .
O2 V2 V3 39.93(6) . .
V3 V2 V3 74.64(7) 3_665 .
O3 V3 O2 106.3(2) . 5_565
O3 V3 O2 106.3(2) . .
O2 V3 O2 92.6(4) 5_565 .
O3 V3 O1 107.7(2) . .
O2 V3 O1 145.5(2) 5_565 .
O2 V3 O1 83.6(3) . .
O3 V3 O1 107.7(2) . 22_665
O2 V3 O1 83.6(3) 5_565 22_665
O2 V3 O1 145.5(2) . 22_665
O1 V3 O1 80.6(4) . 22_665
O3 V3 V2 112.10(5) . .
O2 V3 V2 128.10(19) 5_565 .
O2 V3 V2 44.18(19) . .
O1 V3 V2 39.45(19) . .
O1 V3 V2 114.87(17) 22_665 .
O3 V3 V2 112.10(5) . 5_565
O2 V3 V2 44.18(19) 5_565 5_565
O2 V3 V2 128.10(19) . 5_565
O1 V3 V2 114.87(17) . 5_565
O1 V3 V2 39.45(19) 22_665 5_565
V2 V3 V2 134.55(8) . 5_565
O3 V3 V1 117.0(2) . .
O2 V3 V1 115.78(18) 5_565 .
O2 V3 V1 115.78(18) . .
O1 V3 V1 40.41(18) . .
O1 V3 V1 40.41(18) 22_665 .
V2 V3 V1 75.58(4) . .
V2 V3 V1 75.58(4) 5_565 .
N1 Co1 N1 53.5(6) 20 3_665
N1 Co1 N1 44.2(7) 20 5_565
N1 Co1 N1 91.5(4) 3_665 5_565
N1 Co1 N1 91.5(4) 20 24_565
N1 Co1 N1 44.2(7) 3_665 24_565
N1 Co1 N1 111.4(6) 5_565 24_565
N1 Co1 N1 111.4(6) 20 .
N1 Co1 N1 91.5(4) 3_665 .
N1 Co1 N1 91.5(4) 5_565 .
N1 Co1 N1 53.5(6) 24_565 .
N1 Co1 N1 91.5(4) 20 22_665
N1 Co1 N1 111.4(6) 3_665 22_665
N1 Co1 N1 53.5(6) 5_565 22_665
N1 Co1 N1 91.5(4) 24_565 22_665
N1 Co1 N1 44.2(7) . 22_665
N1 Co1 N2 133.2(5) 20 22_665
N1 Co1 N2 173.2(4) 3_665 22_665
N1 Co1 N2 94.0(4) 5_565 22_665
N1 Co1 N2 129.6(4) 24_565 22_665
N1 Co1 N2 84.5(4) . 22_665
N1 Co1 N2 69.2(4) 22_665 22_665
N1 Co1 N2 173.2(4) 20 .
N1 Co1 N2 133.2(5) 3_665 .
N1 Co1 N2 129.6(4) 5_565 .
N1 Co1 N2 94.0(4) 24_565 .
N1 Co1 N2 69.2(4) . .
N1 Co1 N2 84.5(4) 22_665 .
N2 Co1 N2 40.2(6) 22_665 .
N1 Co1 N2 129.6(4) 20 24_565
N1 Co1 N2 84.5(4) 3_665 24_565
N1 Co1 N2 173.2(4) 5_565 24_565
N1 Co1 N2 69.2(4) 24_565 24_565
N1 Co1 N2 94.0(4) . 24_565
N1 Co1 N2 133.2(4) 22_665 24_565
N2 Co1 N2 90.4(4) 22_665 24_565
N2 Co1 N2 56.4(6) . 24_565
N1 Co1 N2 84.5(4) 20 5_565
N1 Co1 N2 129.6(4) 3_665 5_565
N1 Co1 N2 69.2(4) 5_565 5_565
N1 Co1 N2 173.2(4) 24_565 5_565
N1 Co1 N2 133.2(4) . 5_565
N1 Co1 N2 94.0(4) 22_665 5_565
N2 Co1 N2 56.4(6) 22_665 5_565
N2 Co1 N2 90.4(4) . 5_565
N2 Co1 N2 109.4(5) 24_565 5_565
N1 Co1 N2 94.0(4) 20 3_665
N1 Co1 N2 69.2(4) 3_665 3_665
N1 Co1 N2 133.2(4) 5_565 3_665
N1 Co1 N2 84.5(4) 24_565 3_665
N1 Co1 N2 129.6(5) . 3_665
N1 Co1 N2 173.2(4) 22_665 3_665
N2 Co1 N2 109.4(5) 22_665 3_665
N2 Co1 N2 90.4(4) . 3_665
N2 Co1 N2 40.2(6) 24_565 3_665
N2 Co1 N2 90.4(4) 5_565 3_665
N1 Co1 N2 69.2(4) 20 20
N1 Co1 N2 94.0(4) 3_665 20
N1 Co1 N2 84.5(4) 5_565 20
N1 Co1 N2 133.2(4) 24_565 20
N1 Co1 N2 173.2(4) . 20
N1 Co1 N2 129.6(5) 22_665 20
N2 Co1 N2 90.4(4) 22_665 20
N2 Co1 N2 109.4(5) . 20
N2 Co1 N2 90.4(4) 24_565 20
N2 Co1 N2 40.2(6) 5_565 20
N2 Co1 N2 56.4(6) 3_665 20
N1 C1 N1 59.0(9) 22_665 .
N1 C1 C2 103.4(7) 22_665 .
N1 C1 C2 103.4(7) . .
C1 C2 N2 104.0(7) . .
C1 C2 N2 104.0(7) . 22_665
N2 C2 N2 52.4(8) . 22_665
C1 N1 Co1 109.4(6) . .
C2 N2 Co1 108.7(6) . .
V2 O1 V3 100.4(2) . .
V2 O1 V1 139.8(3) . .
V3 O1 V1 100.3(3) . .
V3 O2 V3 140.0(3) 3_665 .
V3 O2 V2 95.90(19) 3_665 .
V3 O2 V2 95.90(19) . .
V2 O4 V2 136.2(7) 16_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O6 1.607(13) .
V1 O1 1.972(6) .
V1 O1 1.972(6) 22_665
V1 O1 1.972(6) 16_556
V1 O1 1.972(6) 7_665
V1 V3 2.9925(17) .
V1 V3 2.9926(17) 16_556
V2 O5 1.597(8) .
V2 O4 1.842(5) .
V2 O1 1.895(7) 24_565
V2 O1 1.895(7) .
V2 O2 2.055(7) .
V2 V3 2.9337(17) 3_665
V2 V3 2.9338(17) .
V3 O3 1.614(6) .
V3 O2 1.893(2) 5_565
V3 O2 1.893(2) .
V3 O1 1.925(5) .
V3 O1 1.925(5) 22_665
V3 V2 2.9338(17) 5_565
Co1 N1 1.952(10) 20
Co1 N1 1.952(10) 3_665
Co1 N1 1.953(10) 5_565
Co1 N1 1.953(10) 24_565
Co1 N1 1.953(10) .
Co1 N1 1.953(10) 22_665
Co1 N2 1.974(9) 22_665
Co1 N2 1.974(9) .
Co1 N2 1.974(9) 24_565
Co1 N2 1.974(9) 5_565
Co1 N2 1.974(9) 3_665
Co1 N2 1.974(9) 20
C1 N1 1.493(14) 22_665
C1 N1 1.493(14) .
C1 C2 1.511(15) .
C2 N2 1.536(13) .
C2 N2 1.536(13) 22_665
O2 V3 1.893(2) 3_665
O4 V2 1.842(5) 16_556
