[Bis(diphenylphosphanyl)dimethylsilane-κ^2^<i>P</i>,<i>P</i>']tetracarbonylchromium(0)
Peulecke, Normen; Peitz, Stephan; Müller, Bernd H.; Spannenberg, Anke; Rosenthal, Uwe; Acta Crystallographica Section E 66 (2010) m1494–; doi:10.1107/S1600536810043679

data_2227369
_publ_section_title
;
 [Bis(diphenylphosphanyl)dimethylsilane-\k^2^<i>P</i>,<i>P</i>']tetracarbonylchromium(0)
;
_journal_coeditor_code           CV2781
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1494
_journal_paper_doi               10.1107/S1600536810043679
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cr (C26 H26 P2 Si) (C O)4]'
_chemical_formula_moiety         'C30 H26 Cr O4 P2 Si'
_chemical_formula_sum            'C30 H26 Cr O4 P2 Si'
_chemical_formula_weight         592.54
_chemical_name_systematic
;
[Bis(diphenylphosphanyl)dimethylsilane-
\k^2^<i>P</i>,<i>P</i>']tetracarbonylchromium
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.073(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7832(4)
_cell_length_b                   11.9204(2)
_cell_length_c                   18.1329(5)
_cell_measurement_reflns_used    13232
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      1.99
_cell_volume                     2913.36(13)
_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      200(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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47168
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.8671
_exptl_absorpt_correction_T_min  0.7733
_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    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6688
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0437P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                5370
_reflns_number_total             6688
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2781.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227369
_cod_database_fobs_code          2227369