The binuclear μ-phenylvinylidene complex (η^5^-C~5~H~5~)(CO)(μ-CO)MnPt(μ-C=CHPh)(η^2^-Ph~2~PCH~2~PPh~2~)·Et~2~O
Dolgushin, Fedor M.; Deykhina, Nina A.; Pogrebnyakov, Dmitry A.; Antonova, Alla B.; Acta Crystallographica Section E 57 (2001) m541–m542; doi:10.1107/S1600536801017500

data_2200596
_publ_section_title
;The binuclear \m-phenylvinylidene complex
 (\h^5^-C~5~H~5~)(CO)(\m-CO)MnPt(\m-C=CHPh)(\h^2^-Ph~2~PCH~2~PPh~2~)&#x00B7;Et~2~O
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m541
_journal_page_last               m542
_journal_paper_doi               10.1107/S1600536801017500
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Mn Pt (C5 H5) (C8 H6) (C25 H22 P2) (C O)2], C4 H10 O'
_chemical_formula_moiety         'C40 H33 Mn O2 P2 Pt, C4 H10 O'
_chemical_formula_sum            'C44 H43 Mn O3 P2 Pt'
_chemical_formula_weight         931.75
_chemical_name_systematic
;
[Bis(diphenylphosphino)methane-2\k^2^P,P']-\m-carbonyl-1:2\kC-carbonyl-1\kC-
[1(\h^5^)-cyclopentadienyl](\m-phenylvinylidene-1:2\k^2^C)manganeseplatinum-
(Mn---Pt) diethyl ether solvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3417(18)
_cell_length_b                   18.3164(18)
_cell_length_c                   23.547(2)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     7910.7(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \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  .070
_diffrn_reflns_av_sigmaI/netI    .082
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55551
_diffrn_reflns_theta_full        28.1
_diffrn_reflns_theta_max         28.1
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.97
_exptl_absorpt_correction_T_max  .694
_exptl_absorpt_correction_T_min  .443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.91
_refine_diff_density_min         -1.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         9557
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      .97
_refine_ls_R_factor_all          .092
_refine_ls_R_factor_gt           .054
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.06P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .129
_reflns_number_gt                5404
_reflns_number_total             9557
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6085.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7910.7(14)
_cod_database_code               2200596
_cod_database_fobs_code          2200596