{2-[Bis(2,4-di-<i>tert</i>-butylphenoxy)phosphanyloxy-κ<i>P</i>]-3,5-di-<i>tert</i>-butylphenyl-κ<i>C</i>^1^}[(1,2,5,6-η)-cycloocta-1,5-diene]rhodium(I) toluene monosolvate
Selent, Detlef; Spannenberg, Anke; Börner, Armin; Acta Crystallographica Section E 68 (2012) m215–; doi:10.1107/S1600536812002851

data_2233399
_publ_section_title
;
 {2-[Bis(2,4-di-<i>tert</i>-butylphenoxy)phosphanyloxy-\k<i>P</i>]-3,5-di-<i>tert</i>-butylphenyl-\k<i>C</i>^1^}[(1,2,5,6-\h)-cycloocta-1,5-diene]rhodium(I)
 toluene monosolvate
;
_journal_coeditor_code           BT5795
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m215
_journal_paper_doi               10.1107/S1600536812002851
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Rh (C42 H62 O3 P) (C8 H12)], C7 H8'
_chemical_formula_moiety         'C50 H74 O3 P Rh, C7 H8'
_chemical_formula_sum            'C57 H82 O3 P Rh'
_chemical_formula_weight         949.11
_chemical_name_systematic
;
{2-[Bis(2,4-di-<i>tert</i>-butylphenoxy)phosphanyloxy-\k<i>P</i>]-3,5-di-
<i>tert</i>-butylphenyl-\k<i>C</i>^1^}[(1,2,5,6-\h)-cycloocta-1,5-
diene]rhodium(I) toluene monosolvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.8910(10)
_cell_angle_beta                 102.3440(10)
_cell_angle_gamma                94.4830(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1212(3)
_cell_length_b                   12.5865(3)
_cell_length_c                   20.0690(5)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.41
_cell_volume                     2596.13(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            106645
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         11927
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0301P)^2^+2.2712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                11089
_reflns_number_total             11927
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5795.cif
_cod_data_source_block           I
_cod_original_cell_volume        2596.13(11)
_cod_database_code               2233399
_cod_database_fobs_code          2233399