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>)rheniumplatinum(<i>Re</i>—<i>Pt</i>) diethyl ether hemisolvate
Vasiliev, Alexander D.; Chudin, Oleg S.; Antonova, Alla B.; Acta Crystallographica Section E 63 (2007) m2272–m2272; doi:10.1107/S1600536807036902

data_2215249
_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>)rheniumplatinum(<i>Re</i>---<i>Pt</i>)
 diethyl ether hemisolvate
;
_journal_coeditor_code           RK2027
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2272
_journal_page_last               m2272
_journal_paper_doi               10.1107/S1600536807036902
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Pt Re (C5 H5) (C8 H6) (C18 H15 P)2 (C O)2] , 0.5C4 H10 O'
_chemical_formula_moiety         'C51 H41 Re O2 P2 Pt , 0.5C4 H10 O'
_chemical_formula_sum            'C53 H46 O2.5 P2 Pt Re'
_chemical_formula_weight         1166.13
_chemical_name_systematic
;
\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>)rheniumplatinum(Re---Pt)
diethyl ether hemisolvate
;
_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'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.0
_cell_angle_beta                 92.4690(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.5290(10)
_cell_length_b                   9.1786(5)
_cell_length_c                   21.9410(10)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.39
_cell_volume                     4532.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2004)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 4K 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38759
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    5.863
_exptl_absorpt_correction_T_max  0.4184
_exptl_absorpt_correction_T_min  0.2778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.108
_refine_diff_density_min         -1.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10402
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0315P)^2^+4.6963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                7336
_reflns_number_total             10402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215249
_cod_database_fobs_code          2215249