Crystal structure of μ-1κ<i>C</i>:2(η^2^)-carbonyl-carbonyl-1κ<i>C</i>-chlorido-2κ<i>Cl</i>-μ-chloridoborylene-1:2κ^2^<i>B</i>:<i>B</i>-[1(η^5^)-pentamethylcyclopentadienyl](tricyclohexylphosphane-2κ<i>P</i>)iron(II)platinum(II) benzene monosolvate
Braunschweig, Holger; Kramer, Thomas; Acta Crystallographica Section E 70 (2014) 421–423; doi:10.1107/S1600536814023381

data_2240142
_publ_section_title
;
 Crystal structure of
 \m-1\k<i>C</i>:2(\h^2^)-carbonyl-carbonyl-1\k<i>C</i>-chlorido-2\k<i>Cl</i>-\m-chloridoborylene-1:2\k^2^<i>B</i>:<i>B</i>-[1(\h^5^)-pentamethylcyclopentadienyl](tricyclohexylphosphane-2\k<i>P</i>)iron(II)platinum(II)
 benzene monosolvate
;
_journal_coeditor_code           WM5073
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              421
_journal_page_last               423
_journal_paper_doi               10.1107/S1600536814023381
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Fe Pt (B Cl) Cl (C10 H15) (C18 H33 P) (C O)2], C6 H6'
_chemical_formula_moiety         'C30 H48 B Cl2 Fe O2 P Pt, C6 H6'
_chemical_formula_sum            'C36 H54 B Cl2 Fe O2 P Pt'
_chemical_formula_weight         882.41
_chemical_name_systematic
;
\m-1\k<i>C</i>:2(\h^2^)-Carbonyl-carbonyl-1\k<i>C</i>-\
chlorido-2\k<i>Cl</i>-\m-chloridoborylene-1:2\k^2^<i>B</i>:<i>B</i>-\
[1(\h^5^)-pentamethylcyclopentadienyl](tricyclohexylphosphane-\
2\k<i>P</i>)iron(II)platinum(II) benzene monosolvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4578(2)
_cell_length_b                   12.6902(3)
_cell_length_c                   30.5130(9)
_cell_measurement_reflns_used    5551
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.58
_cell_volume                     3639.86(16)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            57360
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    4.459
_exptl_absorpt_correction_T_max  0.4314
_exptl_absorpt_correction_T_min  0.3741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.783
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         9098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                6917
_reflns_number_total             9098
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5073sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240142
_cod_database_fobs_code          2240142