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_7051277
_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_moiety         'C45 H36 I O2 P2 Rh'
_chemical_formula_sum            'C45 H36 I O2 P2 Rh'
_chemical_formula_weight         900.54
_chemical_name_systematic        ' ?'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.887(5)
_cell_length_b                   18.538(5)
_cell_length_c                   11.515(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      18.0
_cell_volume                     3818.2(18)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_OpenMoleN_(_1997)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6390
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9622
_exptl_absorpt_correction_type   psi_scan_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.095
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39,876-881'
_refine_ls_abs_structure_Flack   -0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.408
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     459
_refine_ls_number_reflns         5141
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0009 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.037
_refine_ls_wR_factor_ref         0.027
_reflns_number_gt                5141
_reflns_number_total             6390
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b000961j.txt
_cod_data_source_block           st799
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0009
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0009 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3818(3)
_cod_original_sg_symbol_Hall     ' P 2c -2n'
_cod_database_code               7051277