B−C Bond Cleavage of BArFAnion Upon Oxidation of Rhodium(I) with AgBArF. Phosphinite Rhodium(I), Rhodium(II), and Rhodium(III) Pincer Complexes
Salem, Hiyam; Shimon, Linda J. W.; Leitus, Gregory; Weiner, Lev; Milstein, David; Organometallics 27 (2008) 2293–; doi:10.1021/om800034t

data_4071202
_publ_section_title
;
 B&#x2212;C Bond Cleavage of BArFAnion Upon Oxidation of Rhodium(I) with
 AgBArF. Phosphinite Rhodium(I), Rhodium(II), and Rhodium(III) Pincer
 Complexes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2293
_journal_paper_doi               10.1021/om800034t
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C22 H40 Cl O2 P2 Rh'
_chemical_formula_sum            'C22 H40 Cl O2 P2 Rh'
_chemical_formula_weight         536.84
_chemical_name_common            'complex 4'
_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                100.49(3)
_cell_angle_beta                 95.71(3)
_cell_angle_gamma                103.91(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1760(16)
_cell_length_b                   12.184(2)
_cell_length_c                   13.351(3)
_cell_measurement_reflns_used    5582
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     1255.0(5)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (BrukerNonius)'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5732
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.7602
_exptl_absorpt_correction_T_min  0.5567
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0237P)^2^+1.5031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                5361
_reflns_number_total             5732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800034t-file001.cif
_cod_data_source_block           m637h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1255.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071202