Tetracarbonyl[bis(diphenylphosphanyl)tetramethyldisiloxane-κ^2^<i>P</i>,<i>P</i>']chromium(0)
Peulecke, Normen; Müller, Bernd H.; Spannenberg, Anke; Rosenthal, Uwe; Acta Crystallographica Section E 68 (2012) m119–; doi:10.1107/S1600536812000219

data_2233699
_publ_section_title
;
 Tetracarbonyl[bis(diphenylphosphanyl)tetramethyldisiloxane-\k^2^<i>P</i>,<i>P</i>']chromium(0)
;
_journal_coeditor_code           YK2038
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m119
_journal_paper_doi               10.1107/S1600536812000219
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cr (C28 H32 O P2 Si2) (C O)4]'
_chemical_formula_moiety         'C32 H32 Cr O5 P2 Si2'
_chemical_formula_sum            'C32 H32 Cr O5 P2 Si2'
_chemical_formula_weight         666.70
_chemical_name_systematic
;
Tetracarbonyl[bis(diphenylphosphanyl)tetramethyldisiloxane-
\k^2^<i>P</i>,<i>P</i>']chromium(0)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 95.200(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2722(5)
_cell_length_b                   21.4148(15)
_cell_length_c                   16.5695(8)
_cell_measurement_reflns_used    4413
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.87
_cell_volume                     3276.5(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21143
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_correction_T_min  0.8295
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.202
_refine_ls_abs_structure_details 'Flack (1983), <b>2799 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   -0.021(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5756
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                4303
_reflns_number_total             5756
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2038.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2233699
_cod_database_fobs_code          2233699