A Dinuclear Molybdenum Complex: [{MoClO(pyridine)~2~}~2~(μ-S)~2~].2C~5~H~5~N
Mizutani, J.; Imoto, H.; Saito, T.; Acta Crystallographica Section C 53 (1997) 47–50; doi:10.1107/S0108270196010116

data_2005852
_publ_contact_author
;
        Prof Taro Saito
        Department of Chemistry
        School of Science
        The University of Tokyo
        Hongo, Bunkyo, Tokyo 113
        Japan
;
_publ_section_title
;
 A Dinuclear Molybdenum Complex:
 [{MoClO(pyridine)~2~}~2~(\m-S)~2~].2C~5~H~5~N
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              47
_journal_page_last               50
_journal_paper_doi               10.1107/S0108270196010116
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Mo2 Cl2 (O)2 (S)2 (C5 H5 N)4] , 2C5 H5 N1'
_chemical_formula_moiety
'[{MoClO(C~5~H~5~N)~2~}~2~(\m-S)~2~], 2(C~5~H~5~N)'
_chemical_formula_sum            'C30 H30 Cl2 Mo2 N6 O2 S2'
_chemical_formula_weight         833.5
_chemical_name_systematic
;
di-\m-thio-bis[chloro(oxo)bis(pyridine)molybdenum](Mo-Mo)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.89(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.217(3)
_cell_length_b                   24.675(5)
_cell_length_c                   15.698(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     3480.2(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1991)
;
_computing_data_reduction        'EQVRL (Imoto, 1992)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  ANYBLK
_computing_structure_refinement
'SHELX76 (Sheldrick, 1976), ANYBLK (Imoto, 1989)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray rotary anode tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8607
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.65
_refine_ls_hydrogen_treatment    'H atoms not included'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4540
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0633
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0384
_reflns_number_observed          4540
_reflns_number_total             7924
_reflns_observed_criterion       refl_observed_if_F_>_5.0_sigma(F)
_cod_data_source_file            cf1119.cif
_cod_data_source_block           default
_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^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3480.2(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005852