#------------------------------------------------------------------------------
#$Date: 2020-02-04 12:49:30 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/34/7703438.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_7703438
loop_
_publ_author_name
'Li, Jia-Hui'
'Wang, Xiu-Li'
'Song, Ge'
'Lin, Hong-Yan'
'Wang, Xiang'
'Liu, Guo-Cheng'
_publ_section_title
;
 Various Anderson-type polyoxometalate-based metal-organic complexes
 induced by diverse solvents: assembly, structures and selective
 adsorption for organic dyes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1265
_journal_page_last               1275
_journal_paper_doi               10.1039/c9dt04397g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C24 H46 Cr Mo6 N6 O42 Zn3'
_chemical_formula_weight         1914.42
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-03-30 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.2960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.0599(13)
_cell_length_b                   9.7982(4)
_cell_length_c                   24.9355(12)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.290
_cell_measurement_theta_min      1.12
_cell_volume                     5658.1(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20304
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0418
_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)+(0.0783P)²+53.9916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                6160
_reflns_number_total             7017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt04397g2.cif
_cod_data_source_block           1_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
Mo1 Mo 0.388601(16) 0.54094(4) 0.366061(16) 0.01862(10) Uani 1 1 d .
Zn1 Zn 0.5000 0.26933(9) 0.7500 0.02280(17) Uani 1 2 d S
Cr1 Cr 0.5000 0.5000 0.5000 0.01478(18) Uani 1 2 d S
C1 C 0.25800(19) 0.6123(5) 0.4662(2) 0.0213(8) Uani 1 1 d .
N1 N 0.23335(18) 0.6496(4) 0.40797(18) 0.0245(8) Uani 1 1 d .
O1W O 0.34720(16) 0.9038(4) 0.38079(17) 0.0297(7) Uani 1 1 d .
O1 O 0.34293(15) 0.7232(4) 0.47614(16) 0.0260(7) Uani 1 1 d .
Mo2 Mo 0.495970(16) 0.26624(4) 0.594726(17) 0.01827(10) Uani 1 1 d .
Zn2 Zn 0.28751(2) 0.77247(6) 0.38593(3) 0.02578(14) Uani 1 1 d .
C2 C 0.2281(2) 0.5342(5) 0.4897(2) 0.0220(9) Uani 1 1 d .
N2 N 0.28837(18) 0.3750(4) 0.56589(18) 0.0253(8) Uani 1 1 d .
H2A H 0.2917 0.3358 0.5368 0.030 Uiso 1 1 calc R
O2 O 0.34383(16) 0.6307(4) 0.55847(16) 0.0324(8) Uani 1 1 d .
O2W O 0.22561(19) 0.8162(5) 0.29804(18) 0.0416(10) Uani 1 1 d .
C3 C 0.1713(2) 0.4980(5) 0.4513(2) 0.0293(10) Uani 1 1 d .
H3A H 0.1501 0.4480 0.4660 0.035 Uiso 1 1 calc R
N3 N 0.40946(18) 0.2621(5) 0.70747(19) 0.0261(8) Uani 1 1 d .
O3W O 0.5000 0.4897(7) 0.7500 0.0514(17) Uani 1 2 d S
O3 O 0.24381(17) 0.5393(4) 0.59211(17) 0.0310(8) Uani 1 1 d .
O4 O 0.38158(14) 0.3552(3) 0.38664(14) 0.0226(6) Uani 1 1 d .
C4 C 0.1467(2) 0.5360(6) 0.3919(3) 0.0357(12) Uani 1 1 d .
H4A H 0.1089 0.5111 0.3658 0.043 Uiso 1 1 calc R
O4W O 0.5000 0.0474(6) 0.7500 0.0482(16) Uani 1 2 d S
O5 O 0.41666(13) 0.5297(3) 0.46878(14) 0.0183(6) Uani 1 1 d .
C5 C 0.1789(2) 0.6121(6) 0.3714(2) 0.0332(11) Uani 1 1 d .
H5A H 0.1623 0.6379 0.3310 0.040 Uiso 1 1 calc R
C6 C 0.31989(19) 0.6583(5) 0.5043(2) 0.0220(9) Uani 1 1 d .
O6 O 0.48150(14) 0.5139(3) 0.41398(14) 0.0204(6) Uani 1 1 d .
O7 O 0.42399(14) 0.7251(3) 0.38554(16) 0.0237(7) Uani 1 1 d .
C7 C 0.25492(19) 0.4867(5) 0.5541(2) 0.0220(9) Uani 1 1 d .
Mo8 Mo 0.381599(16) 0.31303(4) 0.462669(16) 0.01815(10) Uani 1 1 d .
O8 O 0.38250(17) 0.5129(4) 0.29660(16) 0.0306(8) Uani 1 1 d .
C8 C 0.3779(2) 0.3169(5) 0.6526(2) 0.0256(9) Uani 1 1 d .
H8A H 0.3970 0.3545 0.6324 0.031 Uiso 1 1 calc R
O9 O 0.41766(14) 0.3280(3) 0.54922(14) 0.0214(6) Uani 1 1 d .
C9 C 0.3183(2) 0.3198(5) 0.6248(2) 0.0232(9) Uani 1 1 d .
O10 O 0.37446(18) 0.1402(4) 0.45209(18) 0.0335(8) Uani 1 1 d .
C10 C 0.2893(2) 0.2703(6) 0.6553(2) 0.0300(11) Uani 1 1 d .
H10A H 0.2493 0.2758 0.6384 0.036 Uiso 1 1 calc R
O11 O 0.31535(15) 0.3703(4) 0.45118(17) 0.0311(8) Uani 1 1 d .
C11 C 0.3211(2) 0.2126(6) 0.7115(2) 0.0340(12) Uani 1 1 d .
H11A H 0.3026 0.1766 0.7326 0.041 Uiso 1 1 calc R
O12 O 0.32285(15) 0.6106(4) 0.35477(16) 0.0264(7) Uani 1 1 d .
C12 C 0.3802(2) 0.2088(6) 0.7359(2) 0.0284(10) Uani 1 1 d .
H12A H 0.4011 0.1681 0.7735 0.034 Uiso 1 1 calc R
O13 O 0.49977(15) 0.2855(4) 0.66523(15) 0.0273(7) Uani 1 1 d .
O14 O 0.5201(2) 0.6952(5) 0.5021(2) 0.0103(7) Uiso 0.50 1 d P
O14' O 0.4993(2) 0.7995(5) 0.5271(2) 0.0103(7) Uiso 0.50 1 d P
O15 O 0.48790(18) 0.0953(4) 0.58033(18) 0.0340(8) Uani 1 1 d .
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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 Mo1 O12 105.97(18) . .
O8 Mo1 O4 98.27(16) . .
O12 Mo1 O4 101.95(16) . .
O8 Mo1 O7 102.36(17) . .
O12 Mo1 O7 89.74(15) . .
O4 Mo1 O7 152.47(14) . .
O8 Mo1 O6 95.82(16) . .
O12 Mo1 O6 154.52(14) . .
O4 Mo1 O6 87.49(13) . .
O7 Mo1 O6 72.54(13) . .
O8 Mo1 O5 163.40(15) . .
O12 Mo1 O5 89.17(14) . .
O4 Mo1 O5 71.40(12) . .
O7 Mo1 O5 84.09(13) . .
O6 Mo1 O5 71.29(11) . .
N3 Zn1 N3 176.1(2) 2_656 .
N3 Zn1 O13 89.71(14) 2_656 .
N3 Zn1 O13 90.58(14) . .
N3 Zn1 O13 90.59(14) 2_656 2_656
N3 Zn1 O13 89.70(14) . 2_656
O13 Zn1 O13 171.4(2) . 2_656
N3 Zn1 O3W 91.94(12) 2_656 .
N3 Zn1 O3W 91.94(12) . .
O13 Zn1 O3W 85.71(11) . .
O13 Zn1 O3W 85.71(11) 2_656 .
N3 Zn1 O4W 88.06(12) 2_656 .
N3 Zn1 O4W 88.06(12) . .
O13 Zn1 O4W 94.29(11) . .
O13 Zn1 O4W 94.29(11) 2_656 .
O3W Zn1 O4W 180.000(4) . .
O5 Cr1 O5 179.999(1) 5_666 .
O5 Cr1 O6 96.64(13) 5_666 .
O5 Cr1 O6 83.37(13) . .
O5 Cr1 O6 83.37(13) 5_666 5_666
O5 Cr1 O6 96.63(13) . 5_666
O6 Cr1 O6 179.998(1) . 5_666
O5 Cr1 O14 84.38(18) 5_666 .
O5 Cr1 O14 95.62(18) . .
O6 Cr1 O14 83.79(18) . .
O6 Cr1 O14 96.21(18) 5_666 .
O5 Cr1 O14 95.62(18) 5_666 5_666
O5 Cr1 O14 84.38(18) . 5_666
O6 Cr1 O14 96.21(18) . 5_666
O6 Cr1 O14 83.79(18) 5_666 5_666
O14 Cr1 O14 179.999(1) . 5_666
N1 C1 C2 121.4(4) . .
N1 C1 C6 116.2(4) . .
C2 C1 C6 122.4(4) . .
C5 N1 C1 119.7(4) . .
C5 N1 Zn2 127.2(4) . .
C1 N1 Zn2 113.0(3) . .
C6 O1 Zn2 115.9(3) . .
O15 Mo2 O13 105.41(19) . .
O15 Mo2 O7 96.45(17) . 5_666
O13 Mo2 O7 100.77(16) . 5_666
O15 Mo2 O9 100.95(17) . .
O13 Mo2 O9 96.68(15) . .
O7 Mo2 O9 151.07(14) 5_666 .
O15 Mo2 O6 157.58(15) . 5_666
O13 Mo2 O6 95.58(15) . 5_666
O7 Mo2 O6 71.53(13) 5_666 5_666
O9 Mo2 O6 84.02(13) . 5_666
O15 Mo2 O14 89.71(19) . 5_666
O13 Mo2 O14 162.90(19) . 5_666
O7 Mo2 O14 85.07(17) 5_666 5_666
O9 Mo2 O14 72.18(16) . 5_666
O6 Mo2 O14 70.85(16) 5_666 5_666
O1W Zn2 O2W 92.78(17) . .
O1W Zn2 O1 92.41(14) . .
O2W Zn2 O1 174.27(16) . .
O1W Zn2 N1 169.46(15) . .
O2W Zn2 N1 95.93(17) . .
O1 Zn2 N1 78.66(15) . .
O1W Zn2 O12 88.71(14) . .
O2W Zn2 O12 91.42(16) . .
O1 Zn2 O12 91.12(13) . .
N1 Zn2 O12 96.98(15) . .
O1W Zn2 O3 82.43(14) . 7_566
O2W Zn2 O3 83.81(16) . 7_566
O1 Zn2 O3 94.48(14) . 7_566
N1 Zn2 O3 92.59(15) . 7_566
O12 Zn2 O3 169.70(14) . 7_566
C3 C2 C1 118.2(4) . .
C3 C2 C7 118.9(4) . .
C1 C2 C7 122.9(4) . .
C7 N2 C9 122.0(4) . .
C4 C3 C2 119.9(5) . .
C8 N3 C12 117.2(4) . .
C8 N3 Zn1 121.5(3) . .
C12 N3 Zn1 121.2(3) . .
C7 O3 Zn2 142.8(3) . 7_566
Mo1 O4 Mo8 120.34(16) . .
C3 C4 C5 118.9(5) . .
Cr1 O5 Mo8 102.93(13) . .
Cr1 O5 Mo1 100.13(12) . .
Mo8 O5 Mo1 93.23(11) . .
N1 C5 C4 121.9(5) . .
O2 C6 O1 125.5(4) . .
O2 C6 C1 118.8(4) . .
O1 C6 C1 115.7(4) . .
Cr1 O6 Mo1 105.16(13) . .
Cr1 O6 Mo2 102.97(14) . 5_666
Mo1 O6 Mo2 95.96(13) . 5_666
Mo2 O7 Mo1 115.66(16) 5_666 .
O3 C7 N2 122.2(4) . .
O3 C7 C2 122.6(4) . .
N2 C7 C2 115.0(4) . .
O11 Mo8 O10 105.61(19) . .
O11 Mo8 O9 95.69(16) . .
O10 Mo8 O9 102.19(17) . .
O11 Mo8 O4 102.62(17) . .
O10 Mo8 O4 96.25(16) . .
O9 Mo8 O4 149.42(14) . .
O11 Mo8 O5 92.75(15) . .
O10 Mo8 O5 160.11(15) . .
O9 Mo8 O5 83.09(13) . .
O4 Mo8 O5 71.86(12) . .
O11 Mo8 O14 159.84(19) . 5_666
O10 Mo8 O14 92.73(19) . 5_666
O9 Mo8 O14 71.85(16) . 5_666
O4 Mo8 O14 83.19(17) . 5_666
O5 Mo8 O14 70.48(15) . 5_666
N3 C8 C9 122.8(4) . .
Mo2 O9 Mo8 118.57(16) . .
C8 C9 C10 119.3(4) . .
C8 C9 N2 119.0(4) . .
C10 C9 N2 121.7(4) . .
C11 C10 C9 118.6(5) . .
C12 C11 C10 119.4(5) . .
Mo1 O12 Zn2 141.5(2) . .
N3 C12 C11 122.7(5) . .
Mo2 O13 Zn1 169.1(2) . .
O14' O14 Cr1 123.8(4) . .
O14' O14 Mo2 114.9(4) . 5_666
Cr1 O14 Mo2 102.4(2) . 5_666
O14' O14 Mo8 116.0(4) . 5_666
Cr1 O14 Mo8 102.2(2) . 5_666
Mo2 O14 Mo8 92.37(19) 5_666 5_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O8 1.688(3) .
Mo1 O12 1.743(3) .
Mo1 O4 1.922(3) .
Mo1 O7 1.983(3) .
Mo1 O6 2.169(3) .
Mo1 O5 2.322(3) .
Zn1 N3 2.098(4) 2_656
Zn1 N3 2.098(4) .
Zn1 O13 2.117(3) .
Zn1 O13 2.117(3) 2_656
Zn1 O3W 2.159(7) .
Zn1 O4W 2.174(6) .
Cr1 O5 1.964(3) 5_666
Cr1 O5 1.964(3) .
Cr1 O6 1.976(3) .
Cr1 O6 1.976(3) 5_666
Cr1 O14 1.977(5) .
Cr1 O14 1.977(5) 5_666
C1 N1 1.341(6) .
C1 C2 1.398(6) .
C1 C6 1.517(6) .
N1 C5 1.338(7) .
N1 Zn2 2.111(4) .
O1W Zn2 2.067(4) .
O1 C6 1.283(6) .
O1 Zn2 2.097(4) .
Mo2 O15 1.705(4) .
Mo2 O13 1.725(3) .
Mo2 O7 1.913(3) 5_666
Mo2 O9 1.922(3) .
Mo2 O6 2.269(3) 5_666
Mo2 O14 2.285(5) 5_666
Zn2 O2W 2.085(4) .
Zn2 O12 2.150(3) .
Zn2 O3 2.186(4) 7_566
C2 C3 1.391(7) .
C2 C7 1.501(6) .
N2 C7 1.346(6) .
N2 C9 1.416(6) .
O2 C6 1.230(6) .
C3 C4 1.368(8) .
N3 C8 1.344(6) .
N3 C12 1.362(6) .
O3 C7 1.224(6) .
O3 Zn2 2.186(4) 7_566
O4 Mo8 1.940(3) .
C4 C5 1.387(8) .
O5 Mo8 2.289(3) .
O6 Mo2 2.269(3) 5_666
O7 Mo2 1.913(3) 5_666
Mo8 O11 1.710(4) .
Mo8 O10 1.711(4) .
Mo8 O9 1.924(3) .
Mo8 O14 2.298(5) 5_666
C8 C9 1.381(7) .
C9 C10 1.382(7) .
C10 C11 1.380(8) .
C11 C12 1.372(7) .
O14 O14' 1.427(7) .
O14 Mo2 2.285(5) 5_666
O14 Mo8 2.298(5) 5_666
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 0.500 0.194 0.250 269 90 ' '
2 1.000 0.306 0.750 268 89 ' '
3 0.437 0.114 -0.010 4 1 ' '
4 0.563 0.113 0.510 5 1 ' '
5 0.063 0.386 0.010 6 2 ' '
6 0.937 0.386 0.490 5 1 ' '
7 0.000 0.694 0.250 269 90 ' '
8 0.500 0.806 0.750 268 89 ' '
9 0.937 0.614 -0.010 4 1 ' '
10 0.063 0.613 0.510 5 1 ' '
11 0.563 0.886 0.010 6 2 ' '
12 0.437 0.886 0.490 5 1 ' '
