#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:59:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179550 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501968.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_4501968
loop_
_publ_author_name
'Wang, Xiao-Lan'
'Li, Yang-Guang'
'Lu, Ying'
'Fu, Hai'
'Su, Zhong-Min'
'Wang, En-Bo'
_publ_section_title
;
 Polyoxometalate-Based Porous Framework with Perovskite Topology
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4227
_journal_paper_doi               10.1021/cg100783w
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C39 H102 N6 Ni3 O92 P2 W18'
_chemical_formula_weight         5674.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_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                   29.557(3)
_cell_length_b                   29.557(3)
_cell_length_c                   29.557(3)
_cell_measurement_temperature    150(2)
_cell_volume                     25821(5)
_computing_cell_refinement       'Rapid Auto'
_computing_data_collection       'Rapid Auto'
_computing_data_reduction        'Rapid Auto'
_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      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.2144
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            150983
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.511
_exptl_absorpt_correction_T_max  0.026
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    2.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             20480
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.644
_refine_diff_density_min         -4.843
_refine_diff_density_rms         0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4049
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0848
_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)+(0.1020P)²+1535.5109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                3346
_reflns_number_total             4049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100783w_si_001.cif
_cod_data_source_block           w2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        25822(5)
_cod_original_sg_symbol_H-M      Pm-3n
_cod_database_code               4501968
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+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, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-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, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-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
W1 W 0.30973(3) 0.16109(3) 0.16581(3) 0.0284(3) Uani 1 1 d .
W2 W 0.38081(3) 0.23584(3) 0.24019(3) 0.0258(3) Uani 1 1 d .
W3 W 0.39271(4) 0.34501(4) 0.30020(4) 0.0443(4) Uani 1 1 d .
P1 P 0.28924(17) 0.28924(17) 0.28924(17) 0.0157(17) Uani 1 3 d S
O1 O 0.4439(5) 0.3669(6) 0.2948(6) 0.039(4) Uani 1 1 d .
O2 O 0.3156(4) 0.2455(4) 0.2791(4) 0.013(3) Uani 1 1 d U
O3 O 0.2997(5) 0.2199(5) 0.1417(5) 0.025(3) Uani 1 1 d .
O4 O 0.3489(5) 0.1912(5) 0.2095(6) 0.030(4) Uani 1 1 d .
O5 O 0.2564(5) 0.1428(5) 0.1345(5) 0.027(3) Uani 1 1 d .
O6 O 0.4326(5) 0.2255(5) 0.2154(5) 0.025(3) Uani 1 1 d .
O7 O 0.3610(5) 0.3970(6) 0.3221(5) 0.029(4) Uani 1 1 d .
O8 O 0.3860(5) 0.1966(5) 0.2918(5) 0.025(3) Uani 1 1 d .
O9 O 0.3502(6) 0.1406(6) 0.1311(5) 0.039(4) Uani 1 1 d .
O10 O 0.4013(5) 0.2858(5) 0.2775(6) 0.031(4) Uani 1 1 d .
O11 O 0.3200(5) 0.3200(5) 0.3200(5) 0.025(6) Uani 1 3 d S
Ni1 Ni 0.5000 0.22411(13) 0.21043(13) 0.0223(8) Uani 1 2 d S
O1W O 0.5000 0.2833(10) 0.2504(10) 0.051(7) Uani 1 2 d S
O2W O 0.5000 0.1860(13) 0.2703(11) 0.078(10) Uani 1 2 d S
N1 N 0.5000 0.1652(8) 0.1701(9) 0.024(6) Uani 1 2 d S
C1 C 0.4617(10) 0.1452(9) 0.1596(10) 0.047(7) Uani 1 1 d .
H1 H 0.4342 0.1576 0.1708 0.047 Uiso 1 1 calc R
C2 C 0.4597(9) 0.1072(10) 0.1330(11) 0.052(8) Uani 1 1 d .
H2 H 0.4313 0.0950 0.1241 0.052 Uiso 1 1 calc R
C3 C 0.5000 0.0869(12) 0.1192(13) 0.039(9) Uani 1 2 d SU
C4 C 0.5000 0.0435(12) 0.0896(13) 0.053(11) Uani 1 2 d S
H4A H 0.4729 0.0435 0.0699 0.053 Uiso 0.50 1 calc PR
H4B H 0.5271 0.0435 0.0699 0.053 Uiso 0.50 1 calc PR
C5 C 0.5000 0.0000 0.1190(19) 0.044(13) Uani 1 4 d S
H5A H 0.4729 0.0000 0.1387 0.044 Uiso 0.50 2 calc SPR
H5B H 0.5271 0.0000 0.1387 0.044 Uiso 0.50 2 calc SPR
N2 N 0.5000 0.2651(10) 0.1568(9) 0.036(7) Uani 1 2 d SDU
C6 C 0.4609(8) 0.2802(11) 0.1354(10) 0.070(9) Uani 1 1 d DU
H6 H 0.4328 0.2686 0.1458 0.070 Uiso 1 1 calc R
C7 C 0.4600(9) 0.3112(13) 0.0997(12) 0.100(14) Uani 1 1 d DU
H7 H 0.4317 0.3216 0.0886 0.100 Uiso 1 1 calc R
C8 C 0.5000 0.3272(14) 0.0801(13) 0.057(11) Uani 1 2 d SDU
C9 C 0.5000 0.3614(12) 0.0422(11) 0.057(11) Uani 1 2 d SDU
H9A H 0.5273 0.3808 0.0434 0.057 Uiso 0.50 1 calc PR
H9B H 0.4727 0.3808 0.0434 0.057 Uiso 0.50 1 calc PR
C10 C 0.5000 0.332(2) 0.0000 0.10(3) Uani 1 4 d SDU
H10A H 0.5271 0.3128 0.0000 0.102 Uiso 0.50 2 calc SPR
H10B H 0.4729 0.3128 0.0000 0.102 Uiso 0.50 2 calc SPR
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'
P P 0.1023 0.0942 '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'
Ni Ni 0.3393 1.1124 '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
O9 W1 O8 102.2(7) . 14
O9 W1 O3 102.1(7) . .
O8 W1 O3 155.5(6) 14 .
O9 W1 O5 100.9(7) . .
O8 W1 O5 91.8(6) 14 .
O3 W1 O5 87.0(6) . .
O9 W1 O4 98.4(8) . .
O8 W1 O4 87.5(6) 14 .
O3 W1 O4 85.6(6) . .
O5 W1 O4 160.4(6) . .
O9 W1 O2 174.1(7) . 14
O8 W1 O2 72.2(5) 14 14
O3 W1 O2 83.5(5) . 14
O5 W1 O2 81.3(5) . 14
O4 W1 O2 79.8(6) . 14
O6 W2 O4 96.7(7) . .
O6 W2 O3 99.8(6) . 24
O4 W2 O3 90.5(6) . 24
O6 W2 O8 99.2(7) . .
O4 W2 O8 90.0(6) . .
O3 W2 O8 160.8(6) 24 .
O6 W2 O10 95.7(7) . .
O4 W2 O10 167.6(7) . .
O3 W2 O10 86.4(6) 24 .
O8 W2 O10 89.0(6) . .
O6 W2 O2 174.0(6) . .
O4 W2 O2 84.5(6) . .
O3 W2 O2 86.0(5) 24 .
O8 W2 O2 75.0(5) . .
O10 W2 O2 83.2(6) . .
O1 W3 O5 103.2(7) . 24
O1 W3 O10 101.9(8) . .
O5 W3 O10 85.4(7) 24 .
O1 W3 O7 99.6(8) . .
O5 W3 O7 86.5(6) 24 .
O10 W3 O7 158.3(7) . .
O1 W3 O7 99.7(8) . 9
O5 W3 O7 157.1(6) 24 9
O10 W3 O7 89.8(7) . 9
O7 W3 O7 89.9(9) . 9
O1 W3 O11 170.2(8) . .
O5 W3 O11 83.7(6) 24 .
O10 W3 O11 85.4(6) . .
O7 W3 O11 73.7(6) . .
O7 W3 O11 73.5(6) 9 .
O2 P1 O2 111.1(5) . 9
O2 P1 O2 111.1(5) . 5
O2 P1 O2 111.1(5) 9 5
O2 P1 O11 107.8(5) . .
O2 P1 O11 107.8(5) 9 .
O2 P1 O11 107.8(5) 5 .
P1 O2 W2 129.4(7) . .
P1 O2 W1 125.6(7) . 14
W2 O2 W1 90.8(4) . 14
W2 O3 W1 149.9(8) 24 .
W2 O4 W1 161.6(9) . .
W3 O5 W1 152.2(8) 24 .
W2 O6 Ni1 156.9(9) . .
W3 O7 W3 121.6(8) . 5
W1 O8 W2 122.0(7) 14 .
W3 O10 W2 149.7(9) . .
P1 O11 W3 124.5(5) . .
P1 O11 W3 124.5(5) . 9
W3 O11 W3 91.0(7) . 9
P1 O11 W3 124.5(5) . 5
W3 O11 W3 91.0(7) . 5
W3 O11 W3 91.0(7) 9 5
N2 Ni1 O6 92.7(5) . 28_655
N2 Ni1 O6 92.7(5) . .
O6 Ni1 O6 171.2(9) 28_655 .
N2 Ni1 O2W 175.1(14) . .
O6 Ni1 O2W 87.0(5) 28_655 .
O6 Ni1 O2W 87.0(5) . .
N2 Ni1 O1W 86.7(12) . .
O6 Ni1 O1W 86.7(4) 28_655 .
O6 Ni1 O1W 86.7(4) . .
O2W Ni1 O1W 88.4(14) . .
N2 Ni1 N1 93.0(11) . .
O6 Ni1 N1 93.3(4) 28_655 .
O6 Ni1 N1 93.3(4) . .
O2W Ni1 N1 91.9(13) . .
O1W Ni1 N1 179.6(11) . .
C1 N1 C1 119(3) . 28_655
C1 N1 Ni1 120.3(16) . .
C1 N1 Ni1 120.3(16) 28_655 .
N1 C1 C2 123(3) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 119(3) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C2 C3 C2 117(3) 28_655 .
C2 C3 C4 121.3(17) 28_655 .
C2 C3 C4 121.3(17) . .
C5 C4 C3 112(3) . .
C5 C4 H4A 109.3 . .
C3 C4 H4A 109.3 . .
C5 C4 H4B 109.3 . .
C3 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
C4 C5 C4 112(4) . 2_655
C4 C5 H5A 109.2 . .
C4 C5 H5A 109.2 2_655 .
C4 C5 H5B 109.2 . .
C4 C5 H5B 109.2 2_655 .
H5A C5 H5B 107.9 . .
C6 N2 C6 112(3) . 28_655
C6 N2 Ni1 123.8(17) . .
C6 N2 Ni1 123.8(17) 28_655 .
N2 C6 C7 125(3) . .
N2 C6 H6 117.6 . .
C7 C6 H6 117.6 . .
C6 C7 C8 121(3) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
C7 C8 C7 115(4) . 28_655
C7 C8 C9 122.3(19) . .
C7 C8 C9 122.3(19) 28_655 .
C8 C9 C10 104(2) . .
C8 C9 H9A 111.0 . .
C10 C9 H9A 111.0 . .
C8 C9 H9B 111.0 . .
C10 C9 H9B 111.0 . .
H9A C9 H9B 109.0 . .
C9 C10 C9 111(4) 26 .
C9 C10 H10A 109.4 26 .
C9 C10 H10A 109.4 . .
C9 C10 H10B 109.4 26 .
C9 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O9 1.687(16) .
W1 O8 1.881(15) 14
W1 O3 1.901(15) .
W1 O5 1.907(15) .
W1 O4 1.949(16) .
W1 O2 2.407(12) 14
W2 O6 1.723(14) .
W2 O4 1.859(16) .
W2 O3 1.884(15) 24
W2 O8 1.923(14) .
W2 O10 1.939(15) .
W2 O2 2.263(12) .
W3 O1 1.653(15) .
W3 O5 1.890(16) 24
W3 O10 1.893(15) .
W3 O7 1.913(16) .
W3 O7 1.924(15) 9
W3 O11 2.348(14) .
P1 O2 1.539(12) .
P1 O2 1.539(12) 9
P1 O2 1.539(12) 5
P1 O11 1.57(3) .
O2 W1 2.407(12) 14
O3 W2 1.884(15) 24
O5 W3 1.890(16) 24
O6 Ni1 1.999(14) .
O7 W3 1.924(15) 5
O8 W1 1.881(15) 14
O11 W3 2.348(14) 9
O11 W3 2.348(14) 5
Ni1 N2 1.99(3) .
Ni1 O6 1.999(14) 28_655
Ni1 O2W 2.10(3) .
Ni1 O1W 2.11(3) .
Ni1 N1 2.11(2) .
N1 C1 1.32(3) .
N1 C1 1.32(3) 28_655
C1 C2 1.37(4) .
C1 H1 0.9500 .
C2 C3 1.40(3) .
C2 H2 0.9500 .
C3 C2 1.40(3) 28_655
C3 C4 1.55(5) .
C4 C5 1.55(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C4 1.55(5) 2_655
C5 H5A 0.9900 .
C5 H5B 0.9900 .
N2 C6 1.391(10) .
N2 C6 1.391(10) 28_655
C6 C7 1.396(10) .
C6 H6 0.9500 .
C7 C8 1.399(10) .
C7 H7 0.9500 .
C8 C7 1.399(10) 28_655
C8 C9 1.510(10) .
C9 C10 1.511(10) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C9 1.511(10) 26
C10 H10A 0.9900 .
C10 H10B 0.9900 .
