#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:57:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180524 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/93/7219361.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_7219361
loop_
_publ_author_name
'Wang, Xiuli'
'Chang, Zhihan'
'Lin, Hongyan'
'Tian, Aixiang'
'Liu, Guocheng'
'Zhang, Juwen'
'Liu, Danna'
_publ_section_title
;
 Two novel Anderson-type polyoxometalate-based metal-organic complexes
 with high-efficiency photocatalysis towards degradation of organic dyes
 under UV and visible light irradiation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA15608K
_journal_year                    2015
_chemical_formula_sum            'C30 H45 Cr Cu2 Mo6 N8 O32'
_chemical_formula_weight         1784.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
;
2015-01-13 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.7550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6870(13)
_cell_length_b                   22.2410(14)
_cell_length_c                   12.6300(8)
_cell_measurement_reflns_used    6883
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.2163
_cell_measurement_theta_min      2.7312
_cell_volume                     5235.2(6)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.2163
_diffrn_reflns_theta_min         2.7312
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0224
_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)+(0.0257P)²+16.4047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                4054
_reflns_number_total             6463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra15608k2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7219361
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 -0.129444(15) -0.043781(13) 0.54477(3) 0.01686(8) Uani 1 1 d .
Cu1 Cu 0.0000 0.26191(3) 0.2500 0.01824(13) Uani 1 2 d S
O2W O 0.20234(15) 0.05692(16) 0.7963(3) 0.0495(8) Uani 1 1 d .
N1 N 0.10177(14) 0.26911(13) 0.2857(3) 0.0204(6) Uani 1 1 d .
Cr1 Cr 0.0000 0.0000 0.5000 0.01534(16) Uani 1 2 d S
O10 O 0.01735(11) 0.07041(10) 0.6071(2) 0.0168(5) Uani 1 1 d .
C1 C 0.12654(19) 0.32548(17) 0.2941(4) 0.0301(9) Uani 1 1 d .
H1A H 0.0960 0.3575 0.2814 0.036 Uiso 1 1 calc R
Mo2 Mo -0.101936(14) 0.098647(13) 0.53113(3) 0.01588(8) Uani 1 1 d .
Cu2 Cu 0.5000 -0.28906(3) 0.7500 0.01982(14) Uani 1 2 d S
N2 N 0.25370(16) 0.12599(14) 0.3614(3) 0.0308(7) Uani 1 1 d .
H2B H 0.2093 0.1174 0.3327 0.037 Uiso 1 1 calc R
C2 C 0.1952(2) 0.33754(17) 0.3208(4) 0.0359(10) Uani 1 1 d .
H2A H 0.2105 0.3770 0.3254 0.043 Uiso 1 1 calc R
O12 O -0.10221(11) 0.01642(10) 0.4391(2) 0.0180(5) Uani 1 1 d .
O1W O 0.03310(14) 0.32384(14) 0.4044(3) 0.0456(8) Uani 1 1 d .
Mo3 Mo 0.031602(15) 0.146737(13) 0.49733(3) 0.01640(8) Uani 1 1 d .
N3 N 0.42682(15) -0.22695(13) 0.6512(3) 0.0251(7) Uani 1 1 d .
O11 O -0.00923(11) -0.05878(10) 0.6081(2) 0.0160(5) Uani 1 1 d .
C3 C 0.24078(19) 0.29048(17) 0.3407(4) 0.0316(9) Uani 1 1 d .
H3A H 0.2874 0.2979 0.3591 0.038 Uiso 1 1 calc R
O4 O -0.06993(12) 0.13798(10) 0.4340(2) 0.0186(5) Uani 1 1 d .
C4 C 0.14682(18) 0.22304(15) 0.3056(3) 0.0207(7) Uani 1 1 d .
H4A H 0.1303 0.1840 0.3006 0.025 Uiso 1 1 calc R
N4 N 0.35907(17) -0.04712(14) 0.4041(3) 0.0326(8) Uani 1 1 d .
H4B H 0.3175 -0.0492 0.3971 0.039 Uiso 1 1 calc R
O5 O -0.10002(12) 0.03241(10) 0.6346(2) 0.0227(5) Uani 1 1 d .
C5 C 0.21702(18) 0.23163(16) 0.3332(3) 0.0233(8) Uani 1 1 d .
O6 O -0.21960(12) -0.03434(11) 0.4577(2) 0.0254(6) Uani 1 1 d .
C6 C 0.27224(18) 0.18301(17) 0.3656(3) 0.0275(8) Uani 1 1 d .
O7 O -0.19109(12) 0.11039(11) 0.4433(2) 0.0271(6) Uani 1 1 d .
C7 C 0.3059(2) 0.07708(17) 0.4036(4) 0.0327(9) Uani 1 1 d .
H7A H 0.2896 0.0448 0.4350 0.039 Uiso 1 1 calc R
H7B H 0.3514 0.0915 0.4710 0.039 Uiso 1 1 calc R
C8 C 0.3177(2) 0.05245(18) 0.3040(4) 0.0351(10) Uani 1 1 d .
H8A H 0.3311 0.0852 0.2691 0.042 Uiso 1 1 calc R
H8B H 0.2729 0.0357 0.2388 0.042 Uiso 1 1 calc R
O9 O -0.11508(12) -0.08360(11) 0.6730(2) 0.0231(5) Uani 1 1 d .
C9 C 0.3757(2) 0.00385(19) 0.3505(4) 0.0405(10) Uani 1 1 d .
H9A H 0.3806 -0.0101 0.2825 0.049 Uiso 1 1 calc R
H9B H 0.4212 0.0211 0.4120 0.049 Uiso 1 1 calc R
O1 O 0.02609(13) 0.18962(11) 0.3795(2) 0.0245(5) Uani 1 1 d .
C10 C 0.4068(2) -0.09047(18) 0.4637(4) 0.0344(9) Uani 1 1 d .
O3 O -0.07111(12) 0.15104(10) 0.6512(2) 0.0216(5) Uani 1 1 d .
C11 C 0.3869(2) -0.13881(17) 0.5243(4) 0.0310(9) Uani 1 1 d .
O2 O 0.05141(13) 0.19622(11) 0.6143(2) 0.0248(6) Uani 1 1 d .
C12 C 0.43764(19) -0.18284(17) 0.5904(3) 0.0286(8) Uani 1 1 d .
H12A H 0.4811 -0.1816 0.5926 0.034 Uiso 1 1 calc R
O13 O 0.12237(12) 0.10764(10) 0.5552(2) 0.0194(5) Uani 1 1 d .
C13 C 0.3640(2) -0.22982(19) 0.6466(4) 0.0356(10) Uani 1 1 d .
H13A H 0.3559 -0.2611 0.6867 0.043 Uiso 1 1 calc R
O14 O 0.33410(14) 0.19823(14) 0.3981(3) 0.0536(9) Uani 1 1 d .
C14 C 0.3109(2) -0.1876(2) 0.5840(5) 0.0517(13) Uani 1 1 d .
H14A H 0.2679 -0.1899 0.5834 0.062 Uiso 1 1 calc R
O15 O 0.46595(16) -0.09113(14) 0.4714(3) 0.0532(9) Uani 1 1 d .
C15 C 0.3224(2) -0.1421(2) 0.5229(4) 0.0465(12) Uani 1 1 d .
H15A H 0.2870 -0.1134 0.4804 0.056 Uiso 1 1 calc R
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'
Cu Cu 0.3201 1.2651 '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
O6 Mo1 O9 105.44(11) . .
O6 Mo1 O5 101.22(11) . .
O9 Mo1 O5 92.92(11) . .
O6 Mo1 O13 96.68(11) . 5_556
O9 Mo1 O13 101.33(10) . 5_556
O5 Mo1 O13 153.23(9) . 5_556
O6 Mo1 O12 96.36(10) . .
O9 Mo1 O12 156.22(10) . .
O5 Mo1 O12 73.30(9) . .
O13 Mo1 O12 85.15(9) 5_556 .
O6 Mo1 O11 163.35(10) . .
O9 Mo1 O11 88.33(9) . .
O5 Mo1 O11 87.07(9) . .
O13 Mo1 O11 71.00(8) 5_556 .
O12 Mo1 O11 72.02(8) . .
N1 Cu1 N1 170.91(16) 2 .
N1 Cu1 O1 93.27(10) 2 2
N1 Cu1 O1 93.52(10) . 2
N1 Cu1 O1 93.52(10) 2 .
N1 Cu1 O1 93.27(10) . .
O1 Cu1 O1 83.37(13) 2 .
N1 Cu1 O1W 88.40(11) 2 .
N1 Cu1 O1W 85.88(11) . .
O1 Cu1 O1W 170.65(11) 2 .
O1 Cu1 O1W 87.35(10) . .
N1 Cu1 O1W 85.88(11) 2 2
N1 Cu1 O1W 88.40(11) . 2
O1 Cu1 O1W 87.35(10) 2 2
O1 Cu1 O1W 170.65(11) . 2
O1W Cu1 O1W 101.95(17) . 2
C1 N1 C4 118.1(3) . .
C1 N1 Cu1 115.9(2) . .
C4 N1 Cu1 125.9(2) . .
O11 Cr1 O12 95.67(9) 5_556 .
O11 Cr1 O12 84.33(9) 5_556 5_556
O12 Cr1 O12 180.00(15) . 5_556
O11 Cr1 O11 180.0 5_556 .
O12 Cr1 O11 84.33(9) . .
O12 Cr1 O11 95.67(9) 5_556 .
O11 Cr1 O10 84.12(9) 5_556 .
O12 Cr1 O10 84.44(9) . .
O12 Cr1 O10 95.56(9) 5_556 .
O11 Cr1 O10 95.88(9) . .
O11 Cr1 O10 95.88(9) 5_556 5_556
O12 Cr1 O10 95.56(9) . 5_556
O12 Cr1 O10 84.44(9) 5_556 5_556
O11 Cr1 O10 84.12(9) . 5_556
O10 Cr1 O10 180.00(8) . 5_556
Cr1 O10 Mo3 102.05(9) . .
Cr1 O10 Mo2 98.54(9) . .
Mo3 O10 Mo2 90.91(8) . .
N1 C1 C2 122.6(4) . .
O7 Mo2 O3 105.56(11) . .
O7 Mo2 O4 100.24(11) . .
O3 Mo2 O4 98.55(10) . .
O7 Mo2 O5 100.48(11) . .
O3 Mo2 O5 93.11(10) . .
O4 Mo2 O5 152.48(10) . .
O7 Mo2 O12 95.16(10) . .
O3 Mo2 O12 157.20(10) . .
O4 Mo2 O12 86.77(9) . .
O5 Mo2 O12 73.51(9) . .
O7 Mo2 O10 165.26(10) . .
O3 Mo2 O10 88.35(9) . .
O4 Mo2 O10 72.32(8) . .
O5 Mo2 O10 83.26(9) . .
O12 Mo2 O10 72.07(8) . .
O3 Cu2 O3 92.95(14) 3_545 4_546
O3 Cu2 N3 87.50(11) 3_545 .
O3 Cu2 N3 178.92(11) 4_546 .
O3 Cu2 N3 178.92(11) 3_545 2_656
O3 Cu2 N3 87.50(11) 4_546 2_656
N3 Cu2 N3 92.07(17) . 2_656
C6 N2 C7 122.4(3) . .
C3 C2 C1 119.0(4) . .
Cr1 O12 Mo2 104.64(9) . .
Cr1 O12 Mo1 104.48(10) . .
Mo2 O12 Mo1 96.73(9) . .
O2 Mo3 O1 105.42(11) . .
O2 Mo3 O13 101.92(11) . .
O1 Mo3 O13 100.63(10) . .
O2 Mo3 O4 98.76(10) . .
O1 Mo3 O4 97.90(10) . .
O13 Mo3 O4 147.31(9) . .
O2 Mo3 O11 160.50(10) . 5_556
O1 Mo3 O11 94.05(10) . 5_556
O13 Mo3 O11 72.77(8) . 5_556
O4 Mo3 O11 79.28(8) . 5_556
O2 Mo3 O10 90.35(10) . .
O1 Mo3 O10 162.84(10) . .
O13 Mo3 O10 82.23(9) . .
O4 Mo3 O10 72.56(8) . .
O11 Mo3 O10 70.46(8) 5_556 .
C13 N3 C12 119.0(3) . .
C13 N3 Cu2 117.6(3) . .
C12 N3 Cu2 123.5(2) . .
Cr1 O11 Mo3 103.36(9) . 5_556
Cr1 O11 Mo1 99.17(9) . .
Mo3 O11 Mo1 93.21(8) 5_556 .
C2 C3 C5 119.8(3) . .
Mo2 O4 Mo3 119.60(11) . .
N1 C4 C5 122.6(3) . .
C10 N4 C9 121.4(3) . .
Mo2 O5 Mo1 112.05(11) . .
C4 C5 C3 117.8(3) . .
C4 C5 C6 125.9(3) . .
C3 C5 C6 116.2(3) . .
O14 C6 N2 122.2(3) . .
O14 C6 C5 118.2(3) . .
N2 C6 C5 119.6(3) . .
N2 C7 C8 113.3(3) . .
C7 C8 C9 113.1(3) . .
N4 C9 C8 112.2(3) . .
Mo3 O1 Cu1 161.24(14) . .
O15 C10 N4 121.9(4) . .
O15 C10 C11 120.5(3) . .
N4 C10 C11 117.6(3) . .
Mo2 O3 Cu2 147.37(13) . 3_455
C12 C11 C15 116.9(4) . .
C12 C11 C10 117.7(3) . .
C15 C11 C10 125.4(3) . .
N3 C12 C11 123.0(3) . .
Mo3 O13 Mo1 119.07(11) . 5_556
N3 C13 C14 121.8(4) . .
C15 C14 C13 119.2(4) . .
C14 C15 C11 120.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O6 1.696(2) .
Mo1 O9 1.729(2) .
Mo1 O5 1.956(2) .
Mo1 O13 1.958(2) 5_556
Mo1 O12 2.175(2) .
Mo1 O11 2.327(2) .
Cu1 N1 2.020(3) 2
Cu1 N1 2.020(3) .
Cu1 O1 2.153(2) 2
Cu1 O1 2.153(2) .
Cu1 O1W 2.187(3) .
Cu1 O1W 2.187(3) 2
N1 C1 1.347(4) .
N1 C4 1.348(4) .
Cr1 O11 1.973(2) 5_556
Cr1 O12 1.973(2) .
Cr1 O12 1.973(2) 5_556
Cr1 O11 1.973(2) .
Cr1 O10 1.976(2) .
Cr1 O10 1.976(2) 5_556
O10 Mo3 2.310(2) .
O10 Mo2 2.339(2) .
C1 C2 1.374(5) .
Mo2 O7 1.686(2) .
Mo2 O3 1.751(2) .
Mo2 O4 1.904(2) .
Mo2 O5 1.956(2) .
Mo2 O12 2.166(2) .
Cu2 O3 1.935(2) 3_545
Cu2 O3 1.935(2) 4_546
Cu2 N3 1.990(3) .
Cu2 N3 1.990(3) 2_656
N2 C6 1.323(5) .
N2 C7 1.461(5) .
C2 C3 1.372(5) .
Mo3 O2 1.711(2) .
Mo3 O1 1.719(2) .
Mo3 O13 1.922(2) .
Mo3 O4 1.930(2) .
Mo3 O11 2.275(2) 5_556
N3 C13 1.335(5) .
N3 C12 1.338(5) .
O11 Mo3 2.275(2) 5_556
C3 C5 1.392(5) .
C4 C5 1.390(5) .
N4 C10 1.330(5) .
N4 C9 1.457(5) .
C5 C6 1.506(5) .
C6 O14 1.233(4) .
C7 C8 1.508(5) .
C8 C9 1.530(5) .
C10 O15 1.236(5) .
C10 C11 1.505(5) .
O3 Cu2 1.935(2) 3_455
C11 C12 1.389(5) .
C11 C15 1.392(6) .
O13 Mo1 1.958(2) 5_556
C13 C14 1.379(5) .
C14 C15 1.370(6) .
