[(1<i>R</i>,4<i>S</i>)-(+)-3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olato-κ^2^<i>O</i>^2^,<i>O</i>^3^](η^4^-norbornadiene)rhodium(I)
Harrad, Mohamed Anoir; Boualy, Brahim; Ali, Mustapha Ait; Firdoussi, Larbi El; Rizzoli, Corrado; Acta Crystallographica Section E 66 (2010) m915–m916; doi:10.1107/S160053681002667X

data_2226869
_publ_section_title
;
 [(1<i>R</i>,4<i>S</i>)-(+)-3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olato-\k^2^<i>O</i>^2^,<i>O</i>^3^](\h^4^-norbornadiene)rhodium(I)
;
_journal_coeditor_code           GK2290
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m915
_journal_page_last               m916
_journal_paper_doi               10.1107/S160053681002667X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Rh (C17 H19 O2) (C7 H8)]'
_chemical_formula_moiety         'C24 H27 O2 Rh'
_chemical_formula_sum            'C24 H27 O2 Rh'
_chemical_formula_weight         450.37
_chemical_name_systematic
;
[(1<i>R</i>,4<i>S</i>)-(+)-3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-
2-olato-\k^2^<i>O</i>^2^,<i>O</i>^3^](\h^4^-norbornadiene)rhodium(I)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4755(11)
_cell_length_b                   8.2817(13)
_cell_length_c                   38.320(6)
_cell_measurement_reflns_used    772
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      5.20
_cell_volume                     2055.0(6)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 1998)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1998)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 1998)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and
<i>SCHAKAL97</i> (Keller, 1997)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PARST95</i> (Nardelli,
1995)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR97</i> (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            21718
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.589
_refine_diff_density_min         -1.113
_refine_ls_abs_structure_details 'Flack (1983), 1643 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0170P)^2^+2.5414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                3953
_reflns_number_total             3990
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2290.cif
_cod_data_source_block           I
_cod_database_code               2226869
_cod_database_fobs_code          2226869