Comparison of the Thermal and Reductive Decarbonylation of a Rhodium Trifluoroacetyl Diphosphine Complex
Panthi, Basu D.; Gipson, Stephen L.; Franken, Andreas; Organometallics 29 (2010) 5890–; doi:10.1021/om1007055

data_4066910
_publ_section_title
;
 Comparison of the Thermal and Reductive Decarbonylation of a Rhodium
 Trifluoroacetyl Diphosphine Complex
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5890
_journal_paper_doi               10.1021/om1007055
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C29 H26 F3 I2 O P2 Rh, C H2 Cl2'
_chemical_formula_sum            'C30 H28 Cl2 F3 I2 O P2 Rh'
_chemical_formula_weight         951.07
_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                74.522(14)
_cell_angle_beta                 79.145(12)
_cell_angle_gamma                70.165(12)
_cell_formula_units_Z            2
_cell_length_a                   9.500(2)
_cell_length_b                   13.385(4)
_cell_length_c                   14.187(4)
_cell_measurement_reflns_used    6669
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      33.33
_cell_measurement_theta_min      2.30
_cell_volume                     1625.9(8)
_computing_cell_refinement
;
  Bruker APEX2 (Bruker, 2003)
;
_computing_data_collection
;
  Bruker APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
  Bruker APEX2 (Bruker, 2003)
;
_computing_molecular_graphics
;
  ORTEP3 for Windows (Farrugia, 1997)
  XSeed (Barbour, 2001)
;
_computing_publication_material
;
  enCIFer (CCDC, 2002)
;
_computing_structure_refinement
;
  SHELXS-97 (Sheldrick, 1986)
;
_computing_structure_solution
;
  SHELXS-97 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX CCD area detector'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26253
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_T_max  0.7113
_exptl_absorpt_correction_T_min  0.5942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0113P)^2^+1.2958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                5274
_reflns_number_total             5890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1007055_si_001.cif
_cod_data_source_block           AFXXXI44A1
_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        1625.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066910