<i>cis</i>-μ-1,4-Diphenyl-1,4-diphosphorinane-κ^2^<i>P</i>:<i>P</i>'-bis[pentacarbonylchromium(0)] deuterochloroform solvate
Manfred Fild; Krüger, Oana N.; Silaghi-Dumitrescu, Ioan; Thöne, Carsten; Andreas Weinkauf; Acta Crystallographica Section E 63 (2007) m3011–m3011; doi:10.1107/S1600536807057182

data_2216460
_publ_section_title
;<i>cis</i>-\m-1,4-Diphenyl-1,4-diphosphorinane-\k^2^<i>P</i>:<i>P</i>'-bis[pentacarbonylchromium(0)]
 deuterochloroform solvate
;
_journal_coeditor_code           GG3122
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3011
_journal_page_last               m3011
_journal_paper_doi               10.1107/S1600536807057182
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cr2 (C16 H18 P2) (C O)10], C D Cl3'
_chemical_formula_moiety         'C27 H18 Cl3 Cr2 D O10 P2'
_chemical_formula_sum            'C27 H18 Cl3 Cr2 D O10 P2'
_chemical_formula_weight         776.72
_chemical_melting_point          440
_chemical_name_systematic
;
<i>cis</i>-\m-1,4-Diphenyl-1,4-diphosphorinane-\k^2^P:P'-
bis[pentacarbonylchromium(0)] deuterochloroform solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7040(12)
_cell_length_b                   11.6806(12)
_cell_length_c                   25.7328(16)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.35
_cell_volume                     3217.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            53237
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_details '(Flack, 1983), 4161 Friedel pairs'
_refine_ls_abs_structure_Flack   0.48(2)
_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_parameters     398
_refine_ls_number_reflns         9399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+3.2419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                7487
_reflns_number_total             9399
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3122.cif
_cod_data_source_block           I
_cod_database_code               2216460