Mn2(CO)6(μ-CO)(μ-S2): The Simplest Disulfide of Manganese Carbonyl
Richard D. Adams; O-Sung Kwon; Mark D. Smith; Inorganic Chemistry 40 (2001) 5322–5323; doi:10.1021/ic010619h

data_4320361
_publ_section_title
;
 Mn2(CO)6(\m-CO)(\m-S2): The Simplest Disulfide of Manganese Carbonyl
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5322
_journal_page_last               5323
_journal_paper_doi               10.1021/ic010619h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C16 H3 N Mn4 O14 S4 '
_chemical_formula_sum            'C16 H3 Mn4 N O14 S4'
_chemical_formula_weight         781.19
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
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_audit_creation_method           'by teXsan v1.8'
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_cell_angle_beta                 101.00(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.619(2)
_cell_length_b                   16.059(2)
_cell_length_c                   18.349(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      3.8
_cell_measurement_theta_min      2.2
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_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
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;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
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_diffrn_radiation_type           'Mo K\a'
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_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00164|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0538
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                2582
_reflns_number_total             3338
_reflns_threshold_expression     I>4.00\s(I)
_cod_data_source_file            ic010619h_3.cif
_cod_data_source_block           afc6s.xtl_master_file
_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 'w = 1/[\s^2^(Fo) +
0.00164|Fo|^2^]' 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) + 0.00164|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2782.4(7)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C16 H3 N Mn4 O14 S4 '
_cod_database_code               4320361