(+)-{1,2-Bis[(2<i>R</i>,5<i>R</i>)-2,5-dimethylphospholan-1-yl]ethane-κ^2^<i>P</i>,<i>P</i>'}(η^4^-cycloocta-1,5-diene)rhodium(I) tetrafluoridoborate
Schulz, Stefan; Drexler, Hans-Joachim; Heller, Detlef; Acta Crystallographica Section E 66 (2010) m721–m722; doi:10.1107/S1600536810019859

data_2226177
_publ_section_title
;
 (+)-{1,2-Bis[(2<i>R</i>,5<i>R</i>)-2,5-dimethylphospholan-1-yl]ethane-\k^2^<i>P</i>,<i>P</i>'}(\h^4^-cycloocta-1,5-diene)rhodium(I)
 tetrafluoridoborate
;
_journal_coeditor_code           IM2198
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m721
_journal_page_last               m722
_journal_paper_doi               10.1107/S1600536810019859
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Rh (C8 H12) (C14 H28 P2)] B F4'
_chemical_formula_moiety         'C22 H40 P2 Rh +, B F4 -'
_chemical_formula_sum            'C22 H40 B F4 P2 Rh'
_chemical_formula_weight         556.20
_chemical_name_systematic
;
(+)-{1,2-Bis[(2<i>R</i>,5<i>R</i>)-2,5-dimethylphospholan-1-yl]ethane-
\k^2^<i>P</i>,<i>P</i>'}(\h^4^-cycloocta-1,5-diene)rhodium(I)
tetrafluoridoborate
;
_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            12
_cell_length_a                   10.224(2)
_cell_length_b                   14.771(3)
_cell_length_c                   50.158(10)
_cell_measurement_reflns_used    35629
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      1.44
_cell_volume                     7575(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            67186
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.8525
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(<i>X-SHAPE</i> and <i>X-RED32</i>; Stoe & Cie, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'part of rod'
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.275
_refine_ls_abs_structure_details 'Flack (1983), 5822 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         13252
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                9566
_reflns_number_total             13252
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2198.cif
_cod_data_source_block           I
_cod_database_code               2226177
_cod_database_fobs_code          2226177