Novel ‘anti-Prussian blue’ structure based on Zn2+nodes and [Re3Mo3S8(CN)6]6−heterometallic cluster spacers and its rearrangement to Prussian blue
Virovets, Alexander V.; Gayfulin, Yakov M.; Peresypkina, Eugenia V.; Mironov, Yuri V.; Naumov, Nikolay G.; CrystEngComm 17 (2015) 1477–; doi:10.1039/C4CE02240H

data_7219175
_publ_section_title
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 Novel &#x2018;anti-Prussian blue&#x2019; structure based on Zn2+nodes and
 [Re3Mo3S8(CN)6]6&#x2212;heterometallic cluster spacers and its
 rearrangement to Prussian blue
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_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_structural     '[Zn(NH3)4]8Zn[Re3Mo3S8(CN)6]3*9H2O'
_chemical_formula_sum            'C18 H114 Mo9 N50 O9 Re9 S24 Zn9'
_chemical_formula_weight         5072.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P 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            1
_cell_length_a                   14.9831(3)
_cell_length_b                   14.9831(3)
_cell_length_c                   14.9831(3)
_cell_measurement_reflns_used    1341
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      29.5731
_cell_measurement_theta_min      2.3544
_cell_volume                     3363.61(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex2 Duo CCD 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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6480
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.850
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_correction_T_min  0.2277
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated cube'
_exptl_crystal_F_000             2351
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.629
_refine_diff_density_min         -7.980
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0380
_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/[\s^2^(Fo^2^)+(0.0635P)^2^+36.1307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                855
_reflns_number_total             1090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02240h1.cif
_cod_data_source_block           1
_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.
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_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               7219175