An Oxomolybdenum(V) Cluster, [Mo~8~O~16~(OCH~3~)~8~(C~5~H~5~N)~4~]
Modec, Barbara; Brenčič, Jurij V.; Rotar, Rok; Golič, Ljubo; Prout, Keith; Acta Crystallographica Section C 54 (1998) 1573–1575; doi:10.1107/S0108270198006106

data_2007842
_publ_section_title
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 An Oxomolybdenum(V) Cluster, [Mo~8~O~16~(OCH~3~)~8~(C~5~H~5~N)~4~]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1573
_journal_page_last               1575
_journal_paper_doi               10.1107/S0108270198006106
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Mo8 O16 (C H3 O)8 (C5 H5 N)4]'
_chemical_formula_moiety         'C28 H44 Mo8 N4 O24'
_chemical_formula_structural     'Mo8 O16 (CH3O)8 (C5H5N)4'
_chemical_formula_sum            'C28 H44 Mo8 N4 O24'
_chemical_formula_weight         1588.19
_chemical_name_systematic
;
octa(\m-methoxo)octa(\m-oxo)octaoxotetrapyridineoctamolybdenum(V)
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   12.243(2)
_cell_length_b                   12.243(2)
_cell_length_c                   32.923(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.22
_cell_measurement_theta_min      8.19
_cell_volume                     4934.9(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'Xtal3.4 (Hall et al., 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  Xtal3.4
_computing_structure_refinement  Xtal3.4
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_av_sigmaI/netI    .046
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            6562
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0.40
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.04
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   'Gaussian (Xtal3.4; Hall et al., 1995)'
_exptl_absorpt_process_details   xtal
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'square bipyramid'
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.33
_refine_diff_density_min         -2.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .976
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1582
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .027
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.8415E-04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'weighting scheme: see below'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .028
_reflns_number_observed          1582
_reflns_number_total             2990
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1365.cif
_cod_data_source_block           okta
_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 
;
_cod_original_cell_volume        4934.9(17)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2007842