[2,2-Bis(diphenylphosphanyl)propane-κ^2^<i>P</i>,<i>P</i>']tetracarbonylchromium(0) dichloromethane monosolvate
Peulecke, Normen; Peitz, Stephan; Müller, Bernd H.; Spannenberg, Anke; Rosenthal, Uwe; Acta Crystallographica Section E 66 (2010) m1495–; doi:10.1107/S1600536810043692

data_2227370
_publ_section_title
;
 [2,2-Bis(diphenylphosphanyl)propane-\k^2^<i>P</i>,<i>P</i>']tetracarbonylchromium(0)
 dichloromethane monosolvate
;
_journal_coeditor_code           CV2782
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1495
_journal_paper_doi               10.1107/S1600536810043692
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cr (C27 H26 P2) (C O)4] , C H2 Cl2'
_chemical_formula_moiety         'C31 H26 Cr O4 P2, C H2 Cl2'
_chemical_formula_sum            'C32 H28 Cl2 Cr O4 P2'
_chemical_formula_weight         661.38
_chemical_name_systematic
;
[2,2-Bis(diphenylphosphanyl)propane-
\k^2^<i>P</i>,<i>P</i>']tetracarbonylchromium dichloromethane monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                99.811(4)
_cell_angle_beta                 94.856(4)
_cell_angle_gamma                93.020(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9998(5)
_cell_length_b                   9.4895(5)
_cell_length_c                   18.3178(9)
_cell_measurement_reflns_used    4481
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.15
_cell_volume                     1532.40(14)
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25497
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.8338
_exptl_absorpt_correction_T_min  0.7002
_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    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.646
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0478P)^2^+0.3172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                5824
_reflns_number_total             7051
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2782.cif
_cod_data_source_block           I
_cod_database_code               2227370
_cod_database_fobs_code          2227370