Oxidative addition of iodine, iodomethane and iodobenzene to the rhodium phosphino enolate complex[Rh{Ph2PCHC(O)Ph}(CO)(PPh3)] and carbon monoxide insertion into the resulting Rh‒carbon bond of [Rh{Ph2PCHC(O)Ph}Me(I)(CO)(PPh3)]
Pierre Braunstein; Yves Chauvin; Jean Fischer; Hélène Olivier; Carsten Strohmann; Dawn V. Toronto; New J. Chem. 24 (2000) 437–445; doi:10.1039/b000961j

data_7051278
_publ_section_title
;
 Oxidative addition of iodine, iodomethane and iodobenzene to the
 rhodium phosphino enolate complex[Rh{Ph2PCHC(O)Ph}(CO)(PPh3)] and
 carbon monoxide insertion into the resulting Rh--carbon bond of
 [Rh{Ph2PCHC(O)Ph}Me(I)(CO)(PPh3)]
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              437
_journal_page_last               445
_journal_paper_doi               10.1039/b000961j
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C41 H36 O2.5 P2 Rh'
_chemical_formula_weight         733.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.864(3)
_cell_length_b                   8.859(2)
_cell_length_c                   29.696(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     3577.0(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       ' Siemens Stoe AED2'
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25660
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    'riding model, H3 isotropic'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_obs          0.0365
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+2.5140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1066
_refine_ls_wR_factor_obs         0.0916
_reflns_number_observed          5690
_reflns_number_total             6624
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000961j.txt
_cod_data_source_block           shelx834
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoklinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+2.5140P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+2.5140P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3577.0(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C41 H36 O2.50 P2 Rh'
_cod_database_code               7051278