Rational design of efficient rhodium catalysts for the anti-Markovnikov oxidative amination of styrene.
Jiménez, M Victoria; Pérez-Torrente, Jesús J; Bartolomé, M Isabel; Lahoz, Fernando J.; Oro, Luis A.; Chemical communications (Cambridge, England) 46 (2010) 5322–5324; doi:10.1039/c0cc00525h

data_7112976
_publ_section_title
;
 Rational design of efficient rhodium catalysts for the anti-Markovnikov
 oxidative amination of styrene.
;
_journal_issue                   29
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5322
_journal_page_last               5324
_journal_paper_doi               10.1039/c0cc00525h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C34 H42 O2 P2 Rh, F6 P'
_chemical_formula_sum            'C34 H42 F6 O2 P3 Rh'
_chemical_formula_weight         792.50
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.813(2)
_cell_length_b                   17.919(2)
_cell_length_c                   20.796(2)
_cell_measurement_reflns_used    6872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.070
_cell_measurement_theta_min      2.273
_cell_volume                     7010.5(13)
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60267
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.9548
_exptl_absorpt_correction_T_min  0.8576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS
within SAINT+ package, v. 6.45.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.863
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+15.8200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                6198
_reflns_number_total             7662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00525h.txt
_cod_data_source_block           compound_4
_cod_original_cell_volume        7010.4(14)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7112976