#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/32/4343238.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_4343238
loop_
_publ_author_name
'Liao, Jian-Zhen'
'Zhang, Hai-Long'
'Wang, Sa-Sa'
'Yong, Jian-Ping'
'Wu, Xiao-Yuan'
'Yu, Rongmin'
'Lu, Can-Zhong'
_publ_section_title
;
 Multifunctional radical-doped polyoxometalate-based host-guest material:
 photochromism and photocatalytic activity.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4345
_journal_page_last               4350
_journal_paper_doi               10.1021/acs.inorgchem.5b00041
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C88 H100 F4 N16 O96 P2 W24 Zn3'
_chemical_formula_sum            'C88 H100 F4 N16 O96 P2 W24 Zn3'
_chemical_formula_weight         7664.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n 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            2
_cell_length_a                   19.4643(4)
_cell_length_b                   19.4643(4)
_cell_length_c                   25.5340(9)
_cell_measurement_reflns_used    18149
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4895
_cell_measurement_theta_min      2.1483
_cell_volume                     9673.8(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            71419
_diffrn_reflns_theta_full        89.58
_diffrn_reflns_theta_max         89.58
_diffrn_reflns_theta_min         5.37
_exptl_absorpt_coefficient_mu    26.872
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6880
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0418P)²+101.2132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                5208
_reflns_number_total             5536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00041_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P4/nnc
_cod_database_code               4343238
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y, -z+1/2'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y, z-1/2'
'-y, -x, 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
W1 W 0.360924(17) 0.683439(17) 0.596832(12) 0.03585(8) Uani 1 1 d U
W2 W 0.192869(17) 0.635585(16) 0.596953(12) 0.03563(8) Uani 1 1 d U
W3 W 0.301093(18) 0.575391(16) 0.503743(12) 0.03617(8) Uani 1 1 d U
P1 P 0.2500 0.7500 0.5000 0.0324(7) Uani 1 4 d SU
Zn1 Zn 0.7500 0.7500 0.2500 0.0274(5) Uani 1 8 d SU
Zn2 Zn 0.7500 0.7500 0.40378(11) 0.0739(8) Uani 1 4 d SU
F1 F 0.7500 0.7500 0.3302(4) 0.067(2) Uani 1 4 d SU
F2 F 0.7500 0.7500 0.4848(8) 0.145(5) Uani 1 4 d SU
N1 N 0.7500 0.6432(4) 0.2500 0.049(2) Uani 1 2 d SU
N2 N 0.7500 0.4282(4) 0.2500 0.060(3) Uani 1 2 d SU
N3 N 0.5997(6) 0.5818(6) 0.4084(5) 0.114(4) Uani 1 1 d U
C1 C 0.7819(5) 0.6080(4) 0.2871(4) 0.064(3) Uani 1 1 d U
H1 H 0.8045 0.6326 0.3142 0.077 Uiso 1 1 calc R
C2 C 0.7835(6) 0.5382(4) 0.2881(4) 0.069(3) Uani 1 1 d U
H2 H 0.8077 0.5147 0.3151 0.083 Uiso 1 1 calc R
C3 C 0.7500 0.5021(6) 0.2500 0.062(4) Uani 1 2 d SU
C4 C 0.6864(5) 0.3965(4) 0.2551(3) 0.059(3) Uani 1 1 d U
C5 C 0.6849(6) 0.3208(4) 0.2517(3) 0.060(3) Uani 1 1 d U
C6 C 0.7500 0.2866(5) 0.2500 0.057(3) Uani 1 2 d SU
C7 C 0.6252(5) 0.2854(4) 0.2515(4) 0.059(2) Uani 1 1 d U
H7 H 0.5828 0.3094 0.2536 0.071 Uiso 1 1 calc R
C8 C 0.6356(6) 0.6381(7) 0.4250(5) 0.099(4) Uani 1 1 d U
C9 C 0.6008(8) 0.6653(10) 0.4680(8) 0.151(7) Uani 1 1 d U
H9A H 0.5791 0.7095 0.4586 0.181 Uiso 1 1 calc R
H9B H 0.6332 0.6734 0.4973 0.181 Uiso 1 1 calc R
C10 C 0.5457(8) 0.6128(9) 0.4845(7) 0.132(6) Uani 1 1 d U
H10B H 0.5598 0.5873 0.5162 0.158 Uiso 1 1 calc R
H10A H 0.5010 0.6355 0.4911 0.158 Uiso 1 1 calc R
C11 C 0.5418(7) 0.5654(9) 0.4369(7) 0.139(7) Uani 1 1 d U
H11A H 0.5424 0.5166 0.4476 0.166 Uiso 1 1 calc R
H11B H 0.4996 0.5743 0.4163 0.166 Uiso 1 1 calc R
C12 C 0.6227(13) 0.5414(11) 0.3629(8) 0.192(10) Uani 1 1 d U
H12C H 0.6185 0.4923 0.3708 0.288 Uiso 1 1 calc R
H12A H 0.6707 0.5523 0.3552 0.288 Uiso 1 1 calc R
H12B H 0.5941 0.5526 0.3325 0.288 Uiso 1 1 calc R
O1 O 0.6348(4) 0.4297(3) 0.2626(3) 0.077(2) Uani 1 1 d U
O2 O 0.6881(4) 0.6586(5) 0.4040(3) 0.093(2) Uani 1 1 d U
O3 O 0.35536(9) 0.62612(9) 0.45447(7) 0.0484(14) Uani 1 1 d U
O4 O 0.32445(9) 0.49242(9) 0.49071(7) 0.0628(18) Uani 1 1 d RU
O5 O 0.22839(9) 0.58939(9) 0.45479(7) 0.0484(14) Uani 1 1 d RU
O6 O 0.14916(9) 0.59018(9) 0.64320(7) 0.0579(16) Uani 1 1 d RU
O7 O 0.17119(9) 0.72807(9) 0.61468(7) 0.0483(14) Uani 1 1 d RU
O8 O 0.42310(9) 0.66739(9) 0.64235(7) 0.0644(18) Uani 1 1 d RU
O9 O 0.36428(9) 0.60114(9) 0.55653(7) 0.0506(14) Uani 1 1 d RU
O10 O 0.27973(9) 0.64742(9) 0.62984(7) 0.0493(14) Uani 1 1 d RU
O11 O 0.23426(9) 0.56419(9) 0.55772(7) 0.0483(14) Uani 1 1 d RU
O12 O 0.26713(9) 0.68978(9) 0.53437(7) 0.0390(12) Uani 1 1 d RU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O8 W1 O5 101.57(8) . 12_666
O8 W1 O7 103.73(10) . 3_565
O5 W1 O7 85.05(6) 12_666 3_565
O8 W1 O9 100.93(9) . .
O5 W1 O9 89.7 12_666 .
O7 W1 O9 155.34(8) 3_565 .
O8 W1 O10 102.56(9) . .
O5 W1 O10 155.79(7) 12_666 .
O7 W1 O10 87.40(9) 3_565 .
O9 W1 O10 87.62(8) . .
O8 W1 O12 171.92(10) . .
O5 W1 O12 84.33(7) 12_666 .
O7 W1 O12 82.14(6) 3_565 .
O9 W1 O12 73.36(6) . .
O10 W1 O12 71.85(6) . .
O6 W2 O3 100.97(8) . 10_566
O6 W2 O11 101.46(9) . .
O3 W2 O11 89.61(3) 10_566 .
O6 W2 O10 101.58(9) . .
O3 W2 O10 157.43(7) 10_566 .
O11 W2 O10 86.80(8) . .
O6 W2 O7 102.42(9) . .
O3 W2 O7 85.60(11) 10_566 .
O11 W2 O7 156.11(11) . .
O10 W2 O7 88.71(8) . .
O6 W2 O12 172.39(11) . .
O3 W2 O12 84.77(7) 10_566 .
O11 W2 O12 73.37(6) . .
O10 W2 O12 72.85(6) . .
O7 W2 O12 82.88(6) . .
O4 W3 O9 102.47(9) . .
O4 W3 O11 102.35(9) . .
O9 W3 O11 87.64(7) . .
O4 W3 O5 101.81(9) . .
O9 W3 O5 155.65(11) . .
O11 W3 O5 89.08(8) . .
O4 W3 O3 102.25(9) . .
O9 W3 O3 88.44(8) . .
O11 W3 O3 155.35(11) . .
O5 W3 O3 84.56(7) . .
O4 W3 O12 172.57(10) . .
O9 W3 O12 72.98(6) . .
O11 W3 O12 71.90(6) . .
O5 W3 O12 83.06(6) . .
O3 W3 O12 83.69(6) . .
O12 P1 O12 109.97(7) 10_566 3_565
O12 P1 O12 108.48(13) 10_566 12_666
O12 P1 O12 109.97(7) 3_565 12_666
O12 P1 O12 109.97(7) 10_566 .
O12 P1 O12 108.48(13) 3_565 .
O12 P1 O12 109.97(7) 12_666 .
F1 Zn1 F1 180.000(1) 5_565 .
F1 Zn1 N1 90.0 5_565 3_665
F1 Zn1 N1 90.0 . 3_665
F1 Zn1 N1 90.0 5_565 .
F1 Zn1 N1 90.000(1) . .
N1 Zn1 N1 180.000(1) 3_665 .
F1 Zn1 N1 90.000(1) 5_565 4_565
F1 Zn1 N1 90.000(1) . 4_565
N1 Zn1 N1 90.0 3_665 4_565
N1 Zn1 N1 90.000(2) . 4_565
F1 Zn1 N1 90.000(1) 5_565 2_655
F1 Zn1 N1 90.000(1) . 2_655
N1 Zn1 N1 90.000(2) 3_665 2_655
N1 Zn1 N1 90.0 . 2_655
N1 Zn1 N1 180.000(1) 4_565 2_655
F1 Zn2 F2 180.000(4) . .
F1 Zn2 O2 90.1(2) . 3_665
F2 Zn2 O2 89.9(2) . 3_665
F1 Zn2 O2 90.1(2) . 4_565
F2 Zn2 O2 89.9(2) . 4_565
O2 Zn2 O2 90.000(2) 3_665 4_565
F1 Zn2 O2 90.1(2) . .
F2 Zn2 O2 89.9(2) . .
O2 Zn2 O2 179.7(5) 3_665 .
O2 Zn2 O2 90.000(3) 4_565 .
F1 Zn2 O2 90.1(2) . 2_655
F2 Zn2 O2 89.9(2) . 2_655
O2 Zn2 O2 90.000(3) 3_665 2_655
O2 Zn2 O2 179.7(5) 4_565 2_655
O2 Zn2 O2 90.000(2) . 2_655
Zn2 F1 Zn1 180.0 . .
C1 N1 C1 117.7(9) . 6_655
C1 N1 Zn1 121.1(5) . .
C1 N1 Zn1 121.1(5) 6_655 .
C4 N2 C4 127.3(9) . 6_655
C4 N2 C3 116.3(5) . .
C4 N2 C3 116.3(5) 6_655 .
C8 N3 C11 116.0(14) . .
C8 N3 C12 121.3(14) . .
C11 N3 C12 122.7(16) . .
N1 C1 C2 122.8(8) . .
C1 C2 C3 119.2(9) . .
C2 C3 C2 118.2(11) 6_655 .
C2 C3 N2 120.9(5) 6_655 .
C2 C3 N2 120.9(5) . .
O1 C4 N2 121.2(8) . .
O1 C4 C5 121.7(10) . .
N2 C4 C5 117.1(9) . .
C7 C5 C6 121.5(8) . .
C7 C5 C4 121.8(9) . .
C6 C5 C4 116.6(9) . .
C5 C6 C5 124.5(10) 6_655 .
C5 C6 C6 117.7(5) 6_655 3_655
C5 C6 C6 117.7(5) . 3_655
C5 C7 C7 120.7(5) . 5
O2 C8 N3 123.5(14) . .
O2 C8 C9 128.9(15) . .
N3 C8 C9 107.6(12) . .
C8 C9 C10 107.5(16) . .
C11 C10 C9 102.6(14) . .
N3 C11 C10 103.9(14) . .
C8 O2 Zn2 137.8(10) . .
W2 O3 W3 151.35(11) 12_666 .
W1 O5 W3 152.92(11) 10_566 .
W1 O7 W2 151.48(10) 3_565 .
W3 O9 W1 125.82(10) . .
W2 O10 W1 125.53(9) . .
W2 O11 W3 126.06(10) . .
P1 O12 W2 126.77(10) . .
P1 O12 W1 126.21(10) . .
W2 O12 W1 89.61(6) . .
P1 O12 W3 125.63(9) . .
W2 O12 W3 88.60(6) . .
W1 O12 W3 87.74(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O8 1.7068(18) .
W1 O5 1.8543(18) 12_666
W1 O7 1.8882(18) 3_565
W1 O9 1.9050(18) .
W1 O10 1.9233(18) .
W1 O12 2.4273(18) .
W2 O6 1.7027(18) .
W2 O3 1.8555(18) 10_566
W2 O11 1.8931(18) .
W2 O10 1.9018(18) .
W2 O7 1.9036(18) .
W2 O12 2.3991(18) .
W3 O4 1.7104(18) .
W3 O9 1.8923(18) .
W3 O11 1.9077(18) .
W3 O5 1.9076(18) .
W3 O3 1.9167(18) .
W3 O12 2.4508(18) .
P1 O12 1.5017(17) 10_566
P1 O12 1.5017(17) 3_565
P1 O12 1.5017(18) 12_666
P1 O12 1.5017(17) .
Zn1 F1 2.047(10) 5_565
Zn1 F1 2.047(10) .
Zn1 N1 2.080(8) 3_665
Zn1 N1 2.080(8) .
Zn1 N1 2.080(8) 4_565
Zn1 N1 2.080(8) 2_655
Zn2 F1 1.880(11) .
Zn2 F2 2.07(2) .
Zn2 O2 2.148(9) 3_665
Zn2 O2 2.148(9) 4_565
Zn2 O2 2.148(9) .
Zn2 O2 2.148(9) 2_655
N1 C1 1.323(9) .
N1 C1 1.323(9) 6_655
N2 C4 1.389(11) .
N2 C4 1.389(11) 6_655
N2 C3 1.439(14) .
N3 C8 1.367(18) .
N3 C11 1.379(18) .
N3 C12 1.47(2) .
C1 C2 1.361(11) .
C2 C3 1.366(11) .
C3 C2 1.366(11) 6_655
C4 O1 1.210(11) .
C4 C5 1.476(11) .
C5 C7 1.351(13) .
C5 C6 1.433(11) .
C6 C5 1.433(11) 6_655
C6 C6 1.42(2) 3_655
C7 C7 1.380(15) 5
C8 O2 1.223(13) .
C8 C9 1.39(2) .
C9 C10 1.54(2) .
C10 C11 1.53(2) .
O3 W2 1.8555(18) 12_666
O5 W1 1.8543(18) 10_566
O7 W1 1.8882(18) 3_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 0.250 1398 202 ' '
2 -0.250 -0.250 0.750 1398 202 ' '
