Rh(II) and Rh(I) Two-Legged Piano-Stool Complexes: Structure, Reactivity, and Electronic Properties
Felicia M. Dixon; Martin S. Masar; Peter E. Doan; Joshua R. Farrell; Frederick P. Arnold; Chad A. Mirkin; Christopher D. Incarvito; Lev N. Zakharov; Arnold L. Rheingold; Inorganic Chemistry 42 (2003) 3245–3255; doi:10.1021/ic0204981

data_4313580
_publ_section_title
;
 Rh(II) and Rh(I) Two-Legged Piano-Stool Complexes: Structure, Reactivity,
 and Electronic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3245
_journal_page_last               3255
_journal_paper_doi               10.1021/ic0204981
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C45 H51 N O P2 Rh, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C47 H55 Cl4 F6 N O P3 Rh'
_chemical_formula_weight         1101.54
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_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                74.5510(10)
_cell_angle_beta                 73.8950(10)
_cell_angle_gamma                66.0460(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5476(7)
_cell_length_b                   13.8306(7)
_cell_length_c                   14.9948(8)
_cell_measurement_temperature    128(2)
_cell_volume                     2428.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      128(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15798
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.696
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         10980
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1124P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1962
_reflns_number_gt                8124
_reflns_number_total             10980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0204981.cif
_cod_data_source_block           mir48a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313580