#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/97/7209785.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_7209785
loop_
_publ_author_name
'Zhang, Zhe'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Five polyoxometalate-based inorganic--organic hybrid compounds
 constructed by a multidentate N-donor ligand: syntheses, structures,
 electrochemistry, and photocatalysis properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3843
_journal_paper_doi               10.1039/c3ce40210j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C96 H96 Cu6 Mo12 N72 O43'
_chemical_formula_sum            'C96 H96 Cu6 Mo12 N72 O43'
_chemical_formula_weight         4478.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :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                   19.6630(3)
_cell_length_b                   19.6630(3)
_cell_length_c                   19.6630(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1478
_cell_measurement_theta_min      3.0573
_cell_volume                     7602.4(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26763
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_T_max  0.7932
_exptl_absorpt_correction_T_min  0.7541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4396
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.287
_refine_diff_density_min         -2.661
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1172
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0019P)²+398.0474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                993
_reflns_number_total             1172
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40210j.txt
_cod_data_source_block           Compound-1
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 4a 2bc 3 '
_cod_original_sg_symbol_H-M      pn-3n
_cod_database_code               7209785
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'
'y, x, -z+1/2'
'-x+1/2, y, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'z, x, y'
'-x+1/2, z, y'
'-z+1/2, -x+1/2, y'
'x, -z+1/2, y'
'z, -x+1/2, -y+1/2'
'x, z, -y+1/2'
'-z+1/2, x, -y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'y, z, x'
'-z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y, x'
'z, y, -x+1/2'
'z, -y+1/2, x'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'-y+1/2, z, -x+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'
'-y, -x, z-1/2'
'x-1/2, -y, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-z, -x, -y'
'x-1/2, -z, -y'
'z-1/2, x-1/2, -y'
'-x, z-1/2, -y'
'-z, x-1/2, y-1/2'
'-x, -z, y-1/2'
'z-1/2, -x, y-1/2'
'x-1/2, z-1/2, y-1/2'
'-y, -z, -x'
'z-1/2, y-1/2, x-1/2'
'z-1/2, -y, -x'
'-z, -y, x-1/2'
'-z, y-1/2, -x'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'
'y-1/2, -z, 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
Cu1 Cu 0.5674(3) 0.2500 0.2500 0.0279(12) Uani 0.60 4 d SP
Cu1A Cu 0.6066(5) 0.2500 0.2500 0.0255(18) Uani 0.40 4 d SP
Mo1 Mo 0.36819(15) 0.2500 0.2500 0.0716(9) Uani 1 4 d SU
Mo2 Mo 0.7500 0.2500 0.0000 0.0690(9) Uani 1 4 d SU
C1 C 0.5552(4) 0.0449(4) 0.0102(4) 0.0134(18) Uani 1 1 d U
C2 C 0.6141(5) 0.0938(5) 0.0230(5) 0.022(2) Uani 1 1 d .
H2A H 0.6519 0.0693 0.0431 0.026 Uiso 1 1 calc R
H2B H 0.6292 0.1131 -0.0198 0.026 Uiso 1 1 calc R
C3 C 0.6155(6) 0.1635(6) 0.1291(7) 0.047(3) Uani 1 1 d DU
H3 H 0.6515 0.1423 0.1513 0.057 Uiso 1 1 calc R
C4 C 0.5357(8) 0.2286(7) 0.1049(7) 0.072(5) Uani 1 1 d D
H4 H 0.5048 0.2644 0.1073 0.086 Uiso 1 1 calc R
N1 N 0.5787(8) 0.2149(5) 0.1539(5) 0.058(4) Uani 1 1 d .
N2 N 0.5924(5) 0.1477(4) 0.0683(4) 0.026(2) Uani 1 1 d U
N3 N 0.5395(6) 0.1891(6) 0.0536(6) 0.050(3) Uani 1 1 d U
O1 O 0.4507(8) 0.2500 0.2500 0.045(4) Uani 1 4 d S
O2 O 0.3499(5) 0.2500 0.1501(5) 0.054(3) Uani 1 2 d S
O3 O 0.2500 0.2500 0.2500 0.030(8) Uani 1 24 d S
O4 O 0.7710(7) 0.1772(7) 0.0513(7) 0.100(4) Uani 1 1 d U
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'
Mo Mo -1.6832 0.6857 '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'
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
Cu1A Cu1 N1 83.7(5) . 14
Cu1A Cu1 N1 83.7(5) . .
N1 Cu1 N1 89.30(10) 14 .
Cu1A Cu1 N1 83.7(5) . 5
N1 Cu1 N1 89.30(10) 14 5
N1 Cu1 N1 167.3(9) . 5
Cu1A Cu1 N1 83.7(5) . 12
N1 Cu1 N1 167.3(9) 14 12
N1 Cu1 N1 89.30(10) . 12
N1 Cu1 N1 89.30(10) 5 12
Cu1A Cu1 O1 180.000(2) . .
N1 Cu1 O1 96.3(5) 14 .
N1 Cu1 O1 96.3(5) . .
N1 Cu1 O1 96.3(5) 5 .
N1 Cu1 O1 96.3(5) 12 .
Cu1 Cu1A N1 74.7(5) . 14
Cu1 Cu1A N1 74.7(5) . .
N1 Cu1A N1 86.0(2) 14 .
Cu1 Cu1A N1 74.7(5) . 5
N1 Cu1A N1 86.0(2) 14 5
N1 Cu1A N1 149.5(10) . 5
Cu1 Cu1A N1 74.7(5) . 12
N1 Cu1A N1 149.5(10) 14 12
N1 Cu1A N1 86.0(2) . 12
N1 Cu1A N1 86.0(2) 5 12
O1 Mo1 O2 100.4(3) . 11
O1 Mo1 O2 100.4(3) . .
O2 Mo1 O2 88.15(11) 11 .
O1 Mo1 O2 100.4(3) . 5
O2 Mo1 O2 88.15(11) 11 5
O2 Mo1 O2 159.3(6) . 5
O1 Mo1 O2 100.4(3) . 12
O2 Mo1 O2 159.3(6) 11 12
O2 Mo1 O2 88.15(11) . 12
O2 Mo1 O2 88.15(11) 5 12
O1 Mo1 O3 180.000(1) . .
O2 Mo1 O3 79.6(3) 11 .
O2 Mo1 O3 79.6(3) . .
O2 Mo1 O3 79.6(3) 5 .
O2 Mo1 O3 79.6(3) 12 .
O4 Mo2 O4 108.3(5) 26_665 .
O4 Mo2 O4 111.8(10) 26_665 28_655
O4 Mo2 O4 108.3(5) . 28_655
O4 Mo2 O4 108.3(5) 26_665 3_655
O4 Mo2 O4 111.8(10) . 3_655
O4 Mo2 O4 108.3(5) 28_655 3_655
C1 C1 C1 120.000(3) 48_655 35_655
C1 C1 C2 119.2(8) 48_655 .
C1 C1 C2 120.8(8) 35_655 .
N2 C2 C1 109.9(8) . .
N2 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
N2 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
N1 C3 N2 109.0(10) . .
N1 C3 H3 125.5 . .
N2 C3 H3 125.5 . .
N3 C4 N1 114.7(11) . .
N3 C4 H4 122.6 . .
N1 C4 H4 122.6 . .
C3 N1 C4 103.7(9) . .
C3 N1 Cu1 131.2(9) . .
C4 N1 Cu1 123.0(10) . .
C3 N1 Cu1A 116.0(10) . .
C4 N1 Cu1A 140.2(9) . .
C3 N2 N3 108.4(9) . .
C3 N2 C2 129.1(9) . .
N3 N2 C2 122.3(8) . .
C4 N3 N2 104.0(10) . .
Mo1 O1 Cu1 180.0 . .
Mo1 O2 Mo1 110.7(6) . 18
Mo1 O3 Mo1 90.0 4 .
Mo1 O3 Mo1 90.0 4 18
Mo1 O3 Mo1 90.0 . 18
Mo1 O3 Mo1 90.0 4 3
Mo1 O3 Mo1 180.0 . 3
Mo1 O3 Mo1 90.0 18 3
Mo1 O3 Mo1 180.0 4 2
Mo1 O3 Mo1 90.0 . 2
Mo1 O3 Mo1 90.0 18 2
Mo1 O3 Mo1 90.0 3 2
Mo1 O3 Mo1 90.0 4 17
Mo1 O3 Mo1 90.0 . 17
Mo1 O3 Mo1 180.0 18 17
Mo1 O3 Mo1 90.0 3 17
Mo1 O3 Mo1 90.0 2 17
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1A 0.772(8) .
Cu1 N1 2.023(9) 14
Cu1 N1 2.023(9) .
Cu1 N1 2.023(9) 5
Cu1 N1 2.023(9) 12
Cu1 O1 2.294(17) .
Cu1A N1 2.085(10) 14
Cu1A N1 2.085(10) .
Cu1A N1 2.085(10) 5
Cu1A N1 2.085(10) 12
Mo1 O1 1.623(16) .
Mo1 O2 1.997(7) 11
Mo1 O2 1.997(7) .
Mo1 O2 1.997(7) 5
Mo1 O2 1.997(7) 12
Mo1 O3 2.324(3) .
Mo2 O4 1.799(13) 26_665
Mo2 O4 1.799(13) .
Mo2 O4 1.799(13) 28_655
Mo2 O4 1.799(13) 3_655
C1 C1 1.412(8) 48_655
C1 C1 1.412(8) 35_655
C1 C2 1.526(12) .
C2 N2 1.448(12) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N1 1.335(15) .
C3 N2 1.317(14) .
C3 H3 0.9300 .
C4 N3 1.276(16) .
C4 N1 1.311(17) .
C4 H4 0.9300 .
N2 N3 1.354(14) .
O2 Mo1 1.997(7) 18
O3 Mo1 2.324(3) 4
O3 Mo1 2.324(3) 18
O3 Mo1 2.324(3) 3
O3 Mo1 2.324(3) 2
O3 Mo1 2.324(3) 17
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Cu1 Cu1A N1 -90.0 . 14
N1 Cu1 Cu1A N1 90.0 5 14
N1 Cu1 Cu1A N1 180.0 12 14
N1 Cu1 Cu1A N1 90.0 14 .
N1 Cu1 Cu1A N1 180.0 5 .
N1 Cu1 Cu1A N1 -90.0 12 .
N1 Cu1 Cu1A N1 -90.0 14 5
N1 Cu1 Cu1A N1 180.0 . 5
N1 Cu1 Cu1A N1 90.0 12 5
N1 Cu1 Cu1A N1 180.0 14 12
N1 Cu1 Cu1A N1 90.0 . 12
N1 Cu1 Cu1A N1 -90.0 5 12
C1 C1 C2 N2 -87.8(13) 48_655 .
C1 C1 C2 N2 90.6(13) 35_655 .
N2 C3 N1 C4 -1.5(16) . .
N2 C3 N1 Cu1 162.1(10) . .
N2 C3 N1 Cu1A -179.3(8) . .
N3 C4 N1 C3 3.2(19) . .
N3 C4 N1 Cu1 -162.0(11) . .
N3 C4 N1 Cu1A -179.8(12) . .
Cu1A Cu1 N1 C3 51.2(13) . .
N1 Cu1 N1 C3 -32.5(17) 14 .
N1 Cu1 N1 C3 51.2(13) 5 .
N1 Cu1 N1 C3 134.9(11) 12 .
O1 Cu1 N1 C3 -128.8(13) . .
Cu1A Cu1 N1 C4 -147.9(12) . .
N1 Cu1 N1 C4 128.4(11) 14 .
N1 Cu1 N1 C4 -147.9(12) 5 .
N1 Cu1 N1 C4 -64.2(15) 12 .
O1 Cu1 N1 C4 32.1(12) . .
N1 Cu1 N1 Cu1A -83.7(5) 14 .
N1 Cu1 N1 Cu1A 0.0 5 .
N1 Cu1 N1 Cu1A 83.7(5) 12 .
O1 Cu1 N1 Cu1A 180.000(1) . .
Cu1 Cu1A N1 C3 -139.2(10) . .
N1 Cu1A N1 C3 -64.0(13) 14 .
N1 Cu1A N1 C3 -139.2(10) 5 .
N1 Cu1A N1 C3 145.5(9) 12 .
Cu1 Cu1A N1 C4 44.1(18) . .
N1 Cu1A N1 C4 119.3(15) 14 .
N1 Cu1A N1 C4 44.1(18) 5 .
N1 Cu1A N1 C4 -31(2) 12 .
N1 Cu1A N1 Cu1 75.3(4) 14 .
N1 Cu1A N1 Cu1 0.0 5 .
N1 Cu1A N1 Cu1 -75.3(4) 12 .
N1 C3 N2 N3 -0.5(14) . .
N1 C3 N2 C2 -177.2(10) . .
C1 C2 N2 C3 118.3(12) . .
C1 C2 N2 N3 -58.0(13) . .
N1 C4 N3 N2 -3.6(19) . .
C3 N2 N3 C4 2.4(15) . .
C2 N2 N3 C4 179.3(11) . .
O1 Mo1 O2 Mo1 180.0 . 18
O2 Mo1 O2 Mo1 79.8(3) 11 18
O2 Mo1 O2 Mo1 0.0 5 18
O2 Mo1 O2 Mo1 -79.8(3) 12 18
O3 Mo1 O2 Mo1 0.0 . 18
O2 Mo1 O3 Mo1 0.0 11 4
O2 Mo1 O3 Mo1 90.0 . 4
O2 Mo1 O3 Mo1 -90.0 5 4
O2 Mo1 O3 Mo1 -90.0 11 18
O2 Mo1 O3 Mo1 0.0 . 18
O2 Mo1 O3 Mo1 180.0 5 18
O2 Mo1 O3 Mo1 90.0 12 18
O2 Mo1 O3 Mo1 180.0 11 2
O2 Mo1 O3 Mo1 -90.0 . 2
O2 Mo1 O3 Mo1 90.0 5 2
O2 Mo1 O3 Mo1 0.0 12 2
O2 Mo1 O3 Mo1 90.0 11 17
O2 Mo1 O3 Mo1 180.0 . 17
O2 Mo1 O3 Mo1 0.0 5 17
O2 Mo1 O3 Mo1 -90.0 12 17
