μ-Carbonyl-1:2κ^2^<i>C</i>-carbonyl-1κ<i>C</i>-(1<i>{η</i>}^5^-cyclopentadienyl)(μ-phenylvinylidene)bis(triphenylphosphine-2κ<i>P</i>)manganeseplatinum(<i>Mn{—</i>Pt})
Vasiliev, Alexander D.; Antonova, Alla B.; Chudin, Oleg S.; Acta Crystallographica Section E 63 (2007) m2097–m2097; doi:10.1107/S1600536807032254

data_2214598
_publ_section_title
\m-Carbonyl-1:2\k^2^<i>C</i>-carbonyl-1\k<i>C</i>-(1<i>{\h</i>}^5^-cyclopentadienyl)(\m-phenylvinylidene)bis(triphenylphosphine-2\k<i>P</i>)manganeseplatinum(<i>Mn{---</i>Pt})
_journal_coeditor_code           CV2263
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2097
_journal_page_last               m2097
_journal_paper_doi               10.1107/S1600536807032254
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn Pt (C5 H5) (C8 H6) (C18 H15 P)2 (C O)2]'
_chemical_formula_moiety         'C51 H41 Mn O2 P2 Pt'
_chemical_formula_sum            'C51 H41 Mn O2 P2 Pt'
_chemical_formula_weight         997.81
_chemical_name_systematic
;
\m-Carbonyl-1:2\k^2^C-carbonyl-1\kC-(1<i>\h</i>^5^-cyclopentadienyl)(\m-
phenylvinylidene)bis(triphenylphosphine-2\kP)manganeseplatinum(Mn---Pt)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1320(4)
_cell_length_b                   19.4463(7)
_cell_length_c                   19.5174(7)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    283(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.42
_cell_volume                     4225.1(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      283(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37385
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    3.722
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.248
_refine_ls_abs_structure_details 'Flack (1983), 4291 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.007(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+2.8014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                8974
_reflns_number_total             9675
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2263.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_database_code               2214598
_cod_database_fobs_code          2214598