A mononuclear Rh^III^ tetraphosphine complex, [RhCl~2~(C~25~H~40~P~4~)]BF~4~·C~3~D~6~O, crystallized as a perdeuteroacetone solvate
Gueorguieva, Petia; Stanley, George G.; Fronczek, Frank R.; Acta Crystallographica Section E 60 (2004) m1043–m1045; doi:10.1107/S1600536804015533

data_2204028
_publ_section_title
;
 A mononuclear Rh^III^ tetraphosphine complex,
 [RhCl~2~(C~25~H~40~P~4~)]BF~4~&#x00B7;C~3~D~6~O, crystallized as a
 perdeuteroacetone solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1043
_journal_page_last               m1045
_journal_paper_doi               10.1107/S1600536804015533
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Rh Cl2 (C25 H40 P4)] B F4, C3 H6 O'
_chemical_formula_moiety         'C25 H40 Cl2 P4 Rh 1+, B F4 1-, C3 H6 O'
_chemical_formula_sum            'C28 H46 B Cl2 F4 O P4 Rh'
_chemical_formula_weight         783.15
_chemical_name_systematic
;
(bis{[2-(diethylphosphino-
\kP)ethyl]phenylphosphino}methane)dichloro[]rhodium(III) tetrafluoroborate
acetone solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 96.186(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.595(2)
_cell_length_b                   14.750(3)
_cell_length_c                   22.285(5)
_cell_measurement_reflns_used    7957
_cell_measurement_temperature    105
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.5
_cell_volume                     3462.3(12)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL SCALEPACK and DENZO (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device
'Nonius KappaCCD (with an Oxford Cryosystems Cryostream cooler)'
_diffrn_measurement_method       '\w scans with \k offsets'
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29400
_diffrn_reflns_theta_full        28.7
_diffrn_reflns_theta_max         28.7
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.85
_refine_ls_extinction_coef       0.00030(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         8837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.031
_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^)+(0.0196P)^2^+3.8331P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                7230
_reflns_number_total             8837
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204028
_cod_database_fobs_code          2204028