A decanuclear oxomolybdenum(V,VI) cluster with 4-isopropylpyridine
Modec, Barbara; Brenčič, Jurij V.; Giester, Gerald; Acta Crystallographica Section C 57 (2001) 246–247; doi:10.1107/S0108270100017303

data_2011817
_publ_section_title
;
 A decanuclear oxomolybdenum(V,VI) cluster with 4-isopropylpyridine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              246
_journal_page_last               247
_journal_paper_doi               10.1107/S0108270100017303
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Mo10 O26 (C8 H11 N)8]'
_chemical_formula_moiety         'C64 H88 Mo10 N8 O26'
_chemical_formula_sum            'C64 H88 Mo10 N8 O26'
_chemical_formula_weight         2344.82
_chemical_name_systematic
;
octakis(4-isopropylpyridine-N)-di-\m~4~-oxo-hexa-\m~3~-oxo-octa-\m~2~-oxo-
decaoxooctamolybdenum(V)dimolybdenum(VI)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 107.78(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.794(2)
_cell_length_b                   20.179(4)
_cell_length_c                   17.843(4)
_cell_measurement_reflns_used    21096
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.10
_cell_volume                     4043.6(15)
_computing_cell_refinement       DENZO
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans'
_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  .030
_diffrn_reflns_av_sigmaI/netI    .046
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          .11
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0282P)^2^+11.8693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .092
_refine_ls_wR_factor_obs         .086
_reflns_number_observed          9113
_reflns_number_total             11238
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1493.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0282P)^2^+11.8693P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0282P)^2^+11.8693P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4043.6(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011817
_cod_database_fobs_code          2011817