Polymeric tri-μ-oxo(pyrazine)molybdenum(VI)
Liang, Yucang; Hong, Maochun; Cao, Rong; Sun, Daofeng; Weng, Jiabao; Acta Crystallographica Section E 57 (2001) m159–m161; doi:10.1107/S160053680100441X

data_2200108
_publ_section_title
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 Polymeric tri-\m-oxo(pyrazine)molybdenum(VI)
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m159
_journal_page_last               m161
_journal_paper_doi               10.1107/S160053680100441X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Mo2 )6 (C4 H4 N2)]'
_chemical_formula_moiety         'C4 H4 Mo2 N2 O6'
_chemical_formula_sum            'C4 H4 Mo2 N2 O6'
_chemical_formula_weight         367.98
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXS-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.566(16)
_cell_length_b                   7.39(2)
_cell_length_c                   14.04(3)
_cell_measurement_reflns_used    2590
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.90
_cell_volume                     785(3)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SMART '
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       \w
_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  .0267
_diffrn_reflns_av_sigmaI/netI    .0198
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3627
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .8161
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .06
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          .0391
_refine_ls_R_factor_gt           .0345
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+18.7425P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0856
_reflns_number_gt                630
_reflns_number_total             695
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6019.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 
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_cod_database_code               2200108