A Ferrocenyldiphosphene−Platinum Complex: Structural Features and Theoretical Calculations
Nagahora, Noriyoshi; Sasamori, Takahiro; Tokitoh, Norihiro; Organometallics 27 (2008) 4265–; doi:10.1021/om800315q

data_4071686
_publ_section_title
;
 A Ferrocenyldiphosphene&#x2212;Platinum Complex: Structural Features and
 Theoretical Calculations
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4265
_journal_paper_doi               10.1021/om800315q
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C73 H98 Fe P4 Pt Si6 0.5(C6H14)'
_chemical_formula_sum            'C76 H105 Fe P4 Pt Si6'
_chemical_formula_weight         1561.96
_chemical_name_systematic
; 
platinum diphosphene bis(triphenylphosphine)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.8668(5)
_cell_length_b                   23.9088(5)
_cell_length_c                   22.9488(3)
_cell_measurement_reflns_used    13961
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      1.41
_cell_measurement_theta_min      25.0
_cell_volume                     15838.6(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Rigaku_Mercury_CCD
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            127235
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.8131
_exptl_absorpt_correction_T_min  0.5637
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         13961
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                9569
_reflns_number_total             13961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800315q-file003.cif
_cod_data_source_block           pt
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4071686