A new cluster complex, (NH~4~)~6~[Mo~4~Se~4~(CN)~12~]·6H~2~O, containing a tetranuclear mixed-valence molybdenum core
Virovets, Alexander V.; Fedin, Vladimir P.; Samsonenko, Denis G.; Clegg, William; Acta Crystallographica Section C 56 (2000) 272–273; doi:10.1107/S0108270199015644

data_2010721
_publ_section_title
;
 A new cluster complex, (NH~4~)~6~[Mo~4~Se~4~(CN)~12~]&#x00B7;6H~2~O,
 containing a tetranuclear mixed-valence molybdenum core
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              272
_journal_page_last               273
_journal_paper_doi               10.1107/S0108270199015644
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '(N H4)6 [Mo4 Se4 (C N)12] , 6H2 O'
_chemical_formula_structural     '(N H4)6 [Mo4 Se4 (C N)12] , 6H2 O'
_chemical_formula_sum            'C12 H36 Mo4 N18 O6 Se4'
_chemical_formula_weight         1228.19
_chemical_name_systematic
;
hexaammonium tetra-\m~3~-selenido-tetrakis[tricyanomolybdenum] hexahydrate
;
_space_group_IT_number           224
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4bc 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 m :2'
_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                   12.1800(10)
_cell_length_b                   12.1800(10)
_cell_length_c                   12.1800(10)
_cell_measurement_reflns_used    4887
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.9
_cell_volume                     1806.9(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.125
_diffrn_measured_fraction_theta_full .987
_diffrn_measured_fraction_theta_max .987
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_av_sigmaI/netI    .030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10436
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.440
_exptl_absorpt_correction_T_max  .928
_exptl_absorpt_correction_T_min  .784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .15
_refine_diff_density_max         .973
_refine_diff_density_min         -1.126
_refine_ls_extinction_coef       .00004(14)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1998)'
_refine_ls_goodness_of_fit_ref   1.480
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         468
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.474
_refine_ls_R_factor_all          .080
_refine_ls_R_factor_gt           .068
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0111P)^2^+84.4748P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .184
_reflns_number_gt                384
_reflns_number_total             468
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1060.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      'P n -3 m'
_cod_database_code               2010721
_cod_database_fobs_code          2010721