#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:53:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180522 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/91/7219174.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_7219174
loop_
_publ_author_name
'Virovets, Alexander V.'
'Gayfulin, Yakov M.'
'Peresypkina, Eugenia V.'
'Mironov, Yuri V.'
'Naumov, Nikolay G.'
_publ_section_title
;
 Novel ‘anti-Prussian blue’ structure based on Zn2+nodes and
 [Re3Mo3S8(CN)6]6−heterometallic cluster spacers and its
 rearrangement to Prussian blue
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1477
_journal_paper_doi               10.1039/C4CE02240H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C6 H28 Mo3 N14 O2 Re3 S8 Zn3'
_chemical_formula_weight         1627.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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            4
_cell_length_a                   14.774(2)
_cell_length_b                   14.774(2)
_cell_length_c                   14.774(2)
_cell_measurement_reflns_used    1963
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      28.1225
_cell_measurement_theta_min      2.3878
_cell_volume                     3224.7(8)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker ApexII Duo detector'
_diffrn_measurement_method       'combined omega- and phi-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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8252
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.080
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5887
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.090
_refine_diff_density_min         -3.959
_refine_diff_density_rms         0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+504.3529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                232
_reflns_number_total             267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02240h2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7219174--7219175.cif.
;
_cod_original_cell_volume        3224.5(9)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7219174
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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 0.12623(8) 0.0000 0.0000 0.0108(4) Uani 0.50 8 d SP
Re1 Re 0.12623(8) 0.0000 0.0000 0.0108(4) Uani 0.50 8 d SP
S1 S 0.1159(2) 0.1159(2) -0.1159(2) 0.0174(10) Uani 1 6 d S
Zn1 Zn 0.5000 0.0000 0.0000 0.0147(13) Uani 1 48 d S
C1 C 0.2770(18) 0.0000 0.0000 0.022(5) Uani 1 8 d S
N1 N 0.3515(13) 0.0000 0.0000 0.012(3) Uani 1 8 d S
Zn2 Zn 0.2500 0.2500 0.2500 0.0308(13) Uani 1 24 d S
N2 N 0.3345(11) 0.1655(11) 0.1655(11) 0.038(5) Uani 1 6 d S
H2A H 0.3725 0.2009 0.1324 0.057 Uiso 0.17 1 calc PR
H2B H 0.2991 0.1324 0.1275 0.057 Uiso 0.17 1 calc PR
H2C H 0.3676 0.1275 0.2009 0.057 Uiso 0.17 1 calc PR
O1W O 0.2500 0.0000 0.2500 0.029(13) Uani 0.33 8 d SP
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'
S S 0.1246 0.1234 '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'
Re Re -1.0185 7.2310 '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
Mo1 Mo1 Mo1 90.0 101 5
Mo1 Mo1 Mo1 60.0 101 9
Mo1 Mo1 Mo1 60.0 5 9
Mo1 Mo1 Mo1 60.0 101 105
Mo1 Mo1 Mo1 60.0 5 105
Mo1 Mo1 Mo1 90.000(1) 9 105
S1 Mo1 Mo1 117.03(7) . 101
S1 Mo1 Mo1 57.08(6) 99 101
S1 Mo1 Mo1 117.03(7) 98 101
S1 Mo1 Mo1 57.08(6) 4 101
S1 Mo1 Mo1 57.08(6) . 5
S1 Mo1 Mo1 117.03(7) 99 5
S1 Mo1 Mo1 57.08(6) 98 5
S1 Mo1 Mo1 117.03(7) 4 5
S1 Mo1 Mo1 117.03(7) . 9
S1 Mo1 Mo1 117.03(7) 99 9
S1 Mo1 Mo1 57.08(6) 98 9
S1 Mo1 Mo1 57.08(6) 4 9
S1 Mo1 Mo1 57.08(6) . 105
S1 Mo1 Mo1 57.08(6) 99 105
S1 Mo1 Mo1 117.03(7) 98 105
S1 Mo1 Mo1 117.03(7) 4 105
S1 Mo1 S1 89.773(10) . 99
S1 Mo1 S1 89.773(10) . 98
S1 Mo1 S1 172.78(16) 99 98
S1 Mo1 S1 172.78(16) . 4
S1 Mo1 S1 89.773(10) 99 4
S1 Mo1 S1 89.772(10) 98 4
C1 Mo1 Mo1 135.0 . 101
C1 Mo1 Mo1 135.0 . 5
C1 Mo1 Mo1 135.0 . 9
C1 Mo1 Mo1 135.0 . 105
C1 Mo1 S1 93.61(8) . .
C1 Mo1 S1 93.61(8) . 99
C1 Mo1 S1 93.61(8) . 98
C1 Mo1 S1 93.61(8) . 4
Mo1 S1 Mo1 65.85(13) . 105
Mo1 S1 Mo1 65.85(13) . 5
Mo1 S1 Mo1 65.85(13) 105 5
N1 Zn1 N1 90.0 153 .
N1 Zn1 N1 90.0 153 97_655
N1 Zn1 N1 180.0 . 97_655
N1 Zn1 N1 180.0 153 57_554
N1 Zn1 N1 90.0 . 57_554
N1 Zn1 N1 90.0 97_655 57_554
N1 Zn1 N1 90.0 153 77_545
N1 Zn1 N1 90.0 . 77_545
N1 Zn1 N1 90.0 97_655 77_545
N1 Zn1 N1 90.0 57_554 77_545
N1 Zn1 N1 90.0 153 173
N1 Zn1 N1 90.0 . 173
N1 Zn1 N1 90.0 97_655 173
N1 Zn1 N1 90.0 57_554 173
N1 Zn1 N1 180.0 77_545 173
N1 C1 Mo1 180.0 . .
C1 N1 Zn1 180.0 . .
N2 Zn2 N2 109.471(1) 51 28
N2 Zn2 N2 109.5 51 74
N2 Zn2 N2 109.474(2) 28 74
N2 Zn2 N2 109.472(1) 51 .
N2 Zn2 N2 109.469(3) 28 .
N2 Zn2 N2 109.469(1) 74 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo1 2.6374(17) 101
Mo1 Mo1 2.6374(17) 5
Mo1 Mo1 2.6374(17) 9
Mo1 Mo1 2.6374(17) 105
Mo1 S1 2.426(4) .
Mo1 S1 2.426(4) 99
Mo1 S1 2.426(4) 98
Mo1 S1 2.426(4) 4
Mo1 C1 2.23(3) .
S1 Mo1 2.426(4) 105
S1 Mo1 2.426(4) 5
Zn1 N1 2.194(19) 153
Zn1 N1 2.194(19) .
Zn1 N1 2.194(19) 97_655
Zn1 N1 2.194(19) 57_554
Zn1 N1 2.194(19) 77_545
Zn1 N1 2.194(19) 173
C1 N1 1.10(3) .
Zn2 N2 2.16(3) 51
Zn2 N2 2.16(3) 28
Zn2 N2 2.16(3) 74
Zn2 N2 2.16(3) .
