#------------------------------------------------------------------------------
#$Date: 2020-02-04 12:49:30 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/34/7703439.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_7703439
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 H26 Cr Cu Mo6 N6 O32'
_chemical_formula_weight         1601.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -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                92.808(7)
_cell_angle_beta                 95.027(7)
_cell_angle_gamma                103.268(7)
_cell_formula_units_Z            1
_cell_length_a                   5.873(2)
_cell_length_b                   10.453(3)
_cell_length_c                   17.204(5)
_cell_measurement_reflns_used    782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.250
_cell_measurement_theta_min      1.18
_cell_volume                     1021.4(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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.1103
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6458
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.664
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             773
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.509
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1183P)²+82.7257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2810
_refine_ls_wR_factor_ref         0.3053
_reflns_number_gt                2757
_reflns_number_total             4084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt04397g2.cif
_cod_data_source_block           1_CCDC4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_cell_volume        1021.4(6)
_cod_database_code               7703439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Mo1 Mo 0.1241(3) 0.35481(17) 0.35119(10) 0.0166(4) Uani 1 1 d .
Cu1 Cu 1.0000 0.5000 1.0000 0.0368(11) Uani 1 2 d S
Cr1 Cr 0.5000 0.5000 0.5000 0.0149(9) Uani 1 2 d S
O1 O 0.181(4) 0.703(2) 0.9150(14) 0.062(6) Uani 1 1 d .
N1 N 0.734(4) 0.4838(19) 0.9203(11) 0.031(4) Uani 1 1 d .
O1W O -0.324(6) 1.087(4) 0.9446(19) 0.120(12) Uani 1 1 d .
C1 C 0.749(5) 0.691(3) 0.9893(15) 0.039(6) Uiso 1 1 d .
Mo2 Mo 0.7573(3) 0.32834(17) 0.62235(10) 0.0172(4) Uani 1 1 d .
N2 N 0.402(3) 0.806(2) 0.8241(11) 0.031(4) Uani 1 1 d .
H2A H 0.5270 0.8104 0.8011 0.037 Uiso 1 1 calc R
O2 O 0.695(4) 0.7956(18) 0.9917(12) 0.055(6) Uani 1 1 d .
C2 C 0.645(4) 0.588(2) 0.9231(14) 0.030(5) Uani 1 1 d .
O3 O 0.896(3) 0.6530(17) 1.0389(10) 0.035(4) Uani 1 1 d .
Mo3 Mo 0.3620(3) 0.17056(16) 0.47659(10) 0.0177(4) Uani 1 1 d .
N3 N 0.145(5) 1.034(3) 0.7119(16) 0.067(8) Uani 1 1 d .
C3 C 0.651(5) 0.386(3) 0.8664(15) 0.040(6) Uani 1 1 d .
H3A H 0.7240 0.3156 0.8653 0.048 Uiso 1 1 calc R
O4 O 0.075(2) 0.2267(14) 0.4360(8) 0.021(3) Uani 1 1 d .
C4 C 0.456(4) 0.381(3) 0.8097(15) 0.037(6) Uani 1 1 d .
H4A H 0.3951 0.3093 0.7736 0.044 Uiso 1 1 calc R
O5 O 0.393(3) 0.0736(14) 0.3985(9) 0.026(3) Uani 1 1 d .
C5 C 0.362(4) 0.496(2) 0.8134(13) 0.028(5) Uani 1 1 d .
H5A H 0.2358 0.5007 0.7780 0.033 Uiso 1 1 calc R
O6 O -0.170(2) 0.3436(14) 0.3324(8) 0.021(3) Uani 1 1 d .
C6 C 0.455(4) 0.599(2) 0.8678(14) 0.032(5) Uani 1 1 d .
O7 O 0.697(2) 0.2200(13) 0.5204(8) 0.020(3) Uani 1 1 d .
C7 C 0.344(5) 0.709(2) 0.8744(14) 0.034(5) Uani 1 1 d .
O8 O 0.610(2) 0.2146(14) 0.6780(8) 0.022(3) Uani 1 1 d .
C8 C 0.271(4) 0.899(2) 0.8075(14) 0.029(5) Uani 1 1 d .
C9 C 0.286(5) 0.953(2) 0.7360(14) 0.037(6) Uani 1 1 d .
H9A H 0.3943 0.9332 0.7035 0.044 Uiso 1 1 calc R
O9 O 0.820(2) 0.4970(13) 0.5476(8) 0.017(3) Uani 1 1 d .
C10 C -0.008(6) 1.073(3) 0.765(2) 0.066(11) Uani 1 1 d .
H10A H -0.1050 1.1285 0.7506 0.079 Uiso 1 1 calc R
O10 O 1.048(2) 0.3232(15) 0.6411(8) 0.024(3) Uani 1 1 d .
C11 C -0.007(5) 1.027(3) 0.836(2) 0.053(8) Uani 1 1 d .
H11A H -0.1023 1.0518 0.8713 0.063 Uiso 1 1 calc R
O11 O 0.203(2) 0.2609(16) 0.2795(8) 0.026(3) Uani 1 1 d .
C12 C 0.130(6) 0.943(3) 0.8584(19) 0.058(9) Uani 1 1 d .
H12A H 0.1298 0.9156 0.9089 0.069 Uiso 1 1 calc R
O12 O 0.747(3) 0.4791(14) 0.6861(9) 0.030(4) Uani 1 1 d .
O13 O 0.412(2) 0.3479(12) 0.5626(7) 0.013(3) Uani 1 1 d .
O14 O 0.241(2) 0.0690(13) 0.5419(10) 0.027(3) Uani 1 1 d .
O15 O 0.475(2) 0.3608(13) 0.4154(8) 0.018(3) 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'
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
O11 Mo1 O6 107.3(7) . .
O11 Mo1 O12 97.0(7) . 2_666
O6 Mo1 O12 101.6(7) . 2_666
O11 Mo1 O4 100.8(6) . .
O6 Mo1 O4 92.6(6) . .
O12 Mo1 O4 152.8(6) 2_666 .
O11 Mo1 O9 156.4(6) . 2_666
O6 Mo1 O9 95.8(6) . 2_666
O12 Mo1 O9 73.1(6) 2_666 2_666
O4 Mo1 O9 82.6(5) . 2_666
O11 Mo1 O15 86.6(6) . .
O6 Mo1 O15 161.1(6) . .
O12 Mo1 O15 88.9(6) 2_666 .
O4 Mo1 O15 71.9(5) . .
O9 Mo1 O15 72.1(5) 2_666 .
O3 Cu1 O3 179.998(13) 2_767 .
O3 Cu1 N1 83.3(7) 2_767 2_767
O3 Cu1 N1 96.7(7) . 2_767
O3 Cu1 N1 96.7(7) 2_767 .
O3 Cu1 N1 83.3(7) . .
N1 Cu1 N1 179.999(8) 2_767 .
O13 Cr1 O13 179.999(3) 2_666 .
O13 Cr1 O15 82.5(5) 2_666 2_666
O13 Cr1 O15 97.5(5) . 2_666
O13 Cr1 O15 97.5(5) 2_666 .
O13 Cr1 O15 82.5(5) . .
O15 Cr1 O15 179.999(4) 2_666 .
O13 Cr1 O9 81.6(5) 2_666 2_666
O13 Cr1 O9 98.4(5) . 2_666
O15 Cr1 O9 97.2(5) 2_666 2_666
O15 Cr1 O9 82.8(5) . 2_666
O13 Cr1 O9 98.4(5) 2_666 .
O13 Cr1 O9 81.6(5) . .
O15 Cr1 O9 82.8(5) 2_666 .
O15 Cr1 O9 97.2(5) . .
O9 Cr1 O9 179.999(3) 2_666 .
C2 N1 C3 121(2) . .
C2 N1 Cu1 111.8(16) . .
C3 N1 Cu1 126.9(17) . .
O2 C1 O3 127(2) . .
O2 C1 C2 121(2) . .
O3 C1 C2 112(2) . .
O8 Mo2 O10 104.9(7) . .
O8 Mo2 O12 97.1(7) . .
O10 Mo2 O12 101.3(7) . .
O8 Mo2 O7 98.5(6) . .
O10 Mo2 O7 96.4(6) . .
O12 Mo2 O7 152.5(6) . .
O8 Mo2 O9 158.2(6) . .
O10 Mo2 O9 96.3(6) . .
O12 Mo2 O9 73.3(6) . .
O7 Mo2 O9 84.0(5) . .
O8 Mo2 O13 89.4(6) . .
O10 Mo2 O13 163.0(6) . .
O12 Mo2 O13 85.8(6) . .
O7 Mo2 O13 72.0(5) . .
O9 Mo2 O13 70.7(4) . .
C7 N2 C8 125(2) . .
N1 C2 C6 121(2) . .
N1 C2 C1 116(2) . .
C6 C2 C1 123(2) . .
C1 O3 Cu1 113.9(16) . .
O14 Mo3 O5 106.4(7) . .
O14 Mo3 O7 101.7(6) . .
O5 Mo3 O7 97.7(6) . .
O14 Mo3 O4 98.1(6) . .
O5 Mo3 O4 99.7(6) . .
O7 Mo3 O4 148.7(6) . .
O14 Mo3 O13 91.5(6) . .
O5 Mo3 O13 161.0(6) . .
O7 Mo3 O13 71.9(5) . .
O4 Mo3 O13 83.7(5) . .
O14 Mo3 O15 159.0(6) . .
O5 Mo3 O15 93.5(6) . .
O7 Mo3 O15 81.8(5) . .
O4 Mo3 O15 71.4(5) . .
O13 Mo3 O15 69.6(5) . .
C9 N3 C10 119(2) . .
N1 C3 C4 124(2) . .
Mo3 O4 Mo1 114.8(6) . .
C3 C4 C5 114(2) . .
C6 C5 C4 121(2) . .
C5 C6 C2 119(2) . .
C5 C6 C7 120(2) . .
C2 C6 C7 121(2) . .
Mo3 O7 Mo2 114.3(6) . .
O1 C7 N2 123(2) . .
O1 C7 C6 119(2) . .
N2 C7 C6 117(2) . .
C9 C8 N2 118(2) . .
C9 C8 C12 118(2) . .
N2 C8 C12 125(2) . .
N3 C9 C8 121(3) . .
Cr1 O9 Mo2 104.0(5) . .
Cr1 O9 Mo1 102.6(5) . 2_666
Mo2 O9 Mo1 93.3(5) . 2_666
C11 C10 N3 118(3) . .
C10 C11 C12 122(3) . .
C11 C12 C8 122(3) . .
Mo2 O12 Mo1 116.8(8) . 2_666
Cr1 O13 Mo2 103.7(5) . .
Cr1 O13 Mo3 104.6(5) . .
Mo2 O13 Mo3 95.8(4) . .
Cr1 O15 Mo1 102.5(5) . .
Cr1 O15 Mo3 103.2(6) . .
Mo1 O15 Mo3 96.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O11 1.702(14) .
Mo1 O6 1.707(14) .
Mo1 O12 1.895(15) 2_666
Mo1 O4 2.023(14) .
Mo1 O9 2.222(13) 2_666
Mo1 O15 2.235(13) .
Cu1 O3 1.946(15) 2_767
Cu1 O3 1.946(15) .
Cu1 N1 1.96(2) 2_767
Cu1 N1 1.96(2) .
Cr1 O13 1.960(12) 2_666
Cr1 O13 1.960(12) .
Cr1 O15 1.978(13) 2_666
Cr1 O15 1.978(13) .
Cr1 O9 1.990(12) 2_666
Cr1 O9 1.990(12) .
O1 C7 1.22(3) .
N1 C2 1.31(3) .
N1 C3 1.32(3) .
C1 O2 1.20(3) .
C1 O3 1.31(3) .
C1 C2 1.51(3) .
Mo2 O8 1.693(14) .
Mo2 O10 1.724(14) .
Mo2 O12 1.891(15) .
Mo2 O7 2.000(14) .
Mo2 O9 2.214(13) .
Mo2 O13 2.250(12) .
N2 C7 1.37(3) .
N2 C8 1.39(3) .
C2 C6 1.43(3) .
Mo3 O14 1.675(15) .
Mo3 O5 1.691(14) .
Mo3 O7 1.986(13) .
Mo3 O4 1.989(13) .
Mo3 O13 2.263(12) .
Mo3 O15 2.285(14) .
N3 C9 1.37(4) .
N3 C10 1.45(5) .
C3 C4 1.43(3) .
C4 C5 1.43(3) .
C5 C6 1.37(3) .
C6 C7 1.46(3) .
C8 C9 1.38(3) .
C8 C12 1.39(3) .
O9 Mo1 2.222(13) 2_666
C10 C11 1.33(5) .
C11 C12 1.36(4) .
O12 Mo1 1.895(15) 2_666
