(+)-{1,2-Bis[(2<i>R</i>,5<i>R</i>)-2,5-diethylphospholan-1-yl]ethane-<i>{κ</i>}^2^<i>P</i>,<i>P</i>'}(<i>{η</i>}^4^-cycloocta-1,5-diene)rhodium(I) tetrafluoridoborate
Schulz, Stefan; Fischer, Christian; Drexler, Hans-Joachim; Heller, Detlef; Acta Crystallographica Section E 66 (2010) m1370–; doi:10.1107/S1600536810039577

data_2227979
_publ_section_title
;
 (+)-{1,2-Bis[(2<i>R</i>,5<i>R</i>)-2,5-diethylphospholan-1-yl]ethane-<i>{\k</i>}^2^<i>P</i>,<i>P</i>'}(<i>{\h</i>}^4^-cycloocta-1,5-diene)rhodium(I)
 tetrafluoridoborate
;
_journal_coeditor_code           SI2281
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1370
_journal_paper_doi               10.1107/S1600536810039577
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Rh (C8 H12) (C18 H36 P2)] B F4'
_chemical_formula_moiety         'C26 H48 P2 Rh +, B F4 -'
_chemical_formula_sum            'C26 H48 B F4 P2 Rh'
_chemical_formula_weight         612.32
_chemical_name_systematic
;
(+)-{1,2-Bis[(2<i>R</i>,5<i>R</i>)-2,5-diethylphospholan-1-yl]ethane-
<i>\k</i>^2^<i>P,P'</i>}(<i>\h</i>^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            4
_cell_length_a                   8.8374(18)
_cell_length_b                   16.218(3)
_cell_length_c                   19.946(4)
_cell_measurement_reflns_used    54003
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      1.62
_cell_volume                     2858.8(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED32 (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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36650
_diffrn_reflns_theta_full        26.78
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.8582
_exptl_absorpt_correction_T_min  0.7276
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'part of block'
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.433
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.342
_refine_ls_abs_structure_details 'Flack (1983), 2621 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(2)
_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     305
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.2291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                5779
_reflns_number_total             6075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2281.cif
_cod_data_source_block           I
_cod_original_cell_volume        2858.7(10)
_cod_database_code               2227979
_cod_database_fobs_code          2227979