μ-Bis(diphenylphosphino)methane-<i>P</i>:<i>P</i>'-octacarbonyldimanganese(<i>Mn</i>‒<i>Mn</i>) and its toluene hemisolvate
Baxley, Gregory T.; Stiegman, Albert E.; Nieckarz, Gregory F.; Weakley, Timothy J. R.; Tyler, David R.; Gilbertson, John; Acta Crystallographica Section C 57 (2001) 1292–1294; doi:10.1107/S0108270101013130

data_2012311
_publ_section_title
;\m-Bis(diphenylphosphino)methane-<i>P</i>:<i>P</i>'-octacarbonyldimanganese(<i>Mn</i>--<i>Mn</i>)
 and its toluene hemisolvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1292
_journal_page_last               1294
_journal_paper_doi               10.1107/S0108270101013130
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Mn2 (C O)8 (C25 H22 P2)] , 0.5C7 H8'
_chemical_formula_moiety         'C33 H22 Mn2 O8 P2 , 0.5C7 H8 '
_chemical_formula_sum            'C36.5 H26 Mn2 O8 P2'
_chemical_formula_weight         764.43
_chemical_name_systematic
;
\m-Bis(diphenylphosphino)methane-P:P'-octacarbonyldimanganese(Mn-Mn) toluene
hemisolvate
;
_space_group_IT_number           110
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.286(2)
_cell_length_b                   18.286(2)
_cell_length_c                   41.345(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      15.5
_cell_volume                     13825(3)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1993)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full .95
_diffrn_measured_fraction_theta_max .817
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        21
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .87
_exptl_absorpt_correction_T_max  .77
_exptl_absorpt_correction_T_min  .72
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
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_refine_diff_density_min         -.48
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .065
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(I) + (0.02I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .079
_refine_ls_wR_factor_ref         .038
_reflns_number_gt                2520
_reflns_number_total             3084
_reflns_threshold_expression     I>1\s(I)
_cod_data_source_file            fr1342.cif
_cod_data_source_block           II
_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        13824(3)
_cod_original_sg_symbol_Hall     'I 41b -2c'
_cod_database_code               2012311