Crystal structure of tricarbonyl(μ-diphenylphosphido-κ2P:P)(methyldiphenylsilyl-κSi)bis(triphenylphosphane-κP)iron(II)platinum(0)(Fe—Pt)
Mohamed, Ahmed Said; Jourdain, Isabelle; Knorr, Michael; Rousselin, Yoann; Kubicki, Marek M.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) 241–; doi:10.1107/S2056989015001565

data_2019823
_publ_section_title
;
 Crystal structure of
 tricarbonyl(\m-diphenylphosphido-\k2P:P)(methyldiphenylsilyl-\kSi)bis(triphenylphosphane-\kP)iron(II)platinum(0)(Fe---Pt)
;
_journal_coeditor_code           GK2624
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              241
_journal_paper_doi               10.1107/S2056989015001565
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Fe Pt (C12 H10 P) (C13 H13 Si) (C18 H15 P)2 (C O)3], 0.5C H2 Cl2'
_chemical_formula_moiety         'C64 H53 Fe O3 P3 Pt Si, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C64.5 H54 Cl Fe O3 P3 Pt Si'
_chemical_formula_weight         1284.47
_chemical_name_systematic
'Tricarbonyl(\m-diphenylphosphido-\k^2^<i>P</i>:<i>P</i>)(methyldiphenylsilyl-\k<i>Si</i>)bis(triphenylphosphane-\k<i>P</i>)iron(II)platinum(0)(<i>Fe</i>---<i>Pt</i>) dichloromethane hemisolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                99.823(2)
_cell_angle_beta                 99.061(2)
_cell_angle_gamma                102.677(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3522(6)
_cell_length_b                   13.0010(8)
_cell_length_c                   21.9803(14)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.2259
_cell_measurement_theta_min      2.4424
_cell_volume                     2784.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      115
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            89421
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.637
_diffrn_reflns_theta_min         2.781
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       prism
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.134
_refine_diff_density_min         -1.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     671
_refine_ls_number_reflns         12883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+3.2483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                11264
_reflns_number_total             12883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2624sup1.cf
_cod_data_source_block           I
_cod_original_formula_sum        'C64.5 H54 Cl1 Fe1 O3 P3 Pt1 Si1'
_cod_database_code               2019823
_cod_database_fobs_code          2019823