Crystal structure of (h^4^-norborna-2,5-dien){2,3-bis[(S,S)-2,5-dimethyl- phospholanyl]benzothiophene}rhodium(I) tetrafluoroborate, [Rh(C~7~H~8~) (C~20~H~28~P~2~S)][BF~4~]
H.-J. Drexler; J.-T. Sun; D. Heller; U. Berens; M. Kesselgruber; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 435–436; doi:

data_8101816
_publ_section_title
;
Crystal structure of (h^4^-norborna-2,5-dien){2,3-bis[(S,S)-2,5-dimethyl-
phospholanyl]benzothiophene}rhodium(I) tetrafluoroborate, [Rh(C~7~H~8~)
(C~20~H~28~P~2~S)][BF~4~]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              435
_journal_page_last               436
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '[Rh(C~27~H~36~P~2~S)][BF~4~]'
_chemical_formula_sum            'C27 H36 B F4 P2 Rh S'
_chemical_formula_weight         644.28
_chemical_name_common            'Me-Butiphane Rh (NBD)'
_chemical_name_systematic
; 
(\h^4^-norborna-2,5-dien)-(2,3-bis((S,S)-2,5-dimethyl- 
phospholanyl)-benzothiophene)-rhodium(I) tetrafluoroborate 
;
_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                   9.4760(19)
_cell_length_b                   16.223(3)
_cell_length_c                   18.615(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     2861.7(10)
_computing_cell_refinement       STOE-CELL
_computing_data_collection       STOE-EXPOSE
_computing_data_reduction        STOE-INTEGRATE
_computing_molecular_graphics    'XP (Siemens)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       omega/phi
_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  0.1375
_diffrn_reflns_av_sigmaI/netI    0.1153
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12742
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.67
_diffrn_standards_interval_time  360
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_type   'mean imaging plate intensity method'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.767
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2850
_reflns_number_total             3706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1581.cff
_cod_data_source_block           ks274a
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               8101816