Exclusive C−C Activation and an Apparent α-H Elimination with a Rhodium Phosphinite Pincer Complex
Salem, Hiyam; Ben-David, Yehoshoa; Shimon, Linda J. W.; Milstein, David; Organometallics 25 (2006) 2292–; doi:10.1021/om060005q

data_4075044
_publ_section_title
;
 Exclusive C&#x2212;C Activation and an Apparent \a-H Elimination with a
 Rhodium Phosphinite Pincer Complex
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2292
_journal_paper_doi               10.1021/om060005q
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C36 H62 N2 O4 P4 Rh2'
_chemical_formula_weight         916.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.925(3)
_cell_length_b                   17.773(4)
_cell_length_c                   36.020(7)
_cell_measurement_reflns_used    61792
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     8893(3)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (Bruker Nonius)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.996
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12734
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.9135
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.265
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         12734
_refine_ls_number_restraints     449
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          2.149
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+108.8550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2050
_reflns_number_gt                10280
_reflns_number_total             12734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060005qsi20060222_014306.cif
_cod_data_source_block           m518a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H124 N4 O8 P8 Rh4'
_cod_original_formula_weight         1833.15
_cod_original_formula_units_Z            4
_cod_original_cell_volume        8892(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4075044