Bis(imino)carbazolide Complexes of Rhodium: Highly Nucleophilic Ligands Exerting a Dramatic Accelerating Effect on MeI Oxidative Addition
Gaunt, Joseph A.; Gibson, Vernon C.; Haynes, Anthony; Spitzmesser, Stefan K.; White, Andrew J. P.; Williams, David J.; Organometallics 23 (2004) 1015–; doi:10.1021/om034309d

data_4076271
_publ_section_title
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 Bis(imino)carbazolide Complexes of Rhodium:&#x00A0; Highly Nucleophilic
 Ligands Exerting a Dramatic Accelerating Effect on MeI Oxidative Addition
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_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1015
_journal_paper_doi               10.1021/om034309d
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C37 H38 Cl2 N3 Rh2'
_chemical_formula_weight         801.42
_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
_cell_angle_alpha                75.749(6)
_cell_angle_beta                 74.980(8)
_cell_angle_gamma                78.884(5)
_cell_formula_units_Z            4
_cell_length_a                   11.3599(4)
_cell_length_b                   18.0866(11)
_cell_length_c                   18.219(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      10.86
_cell_volume                     3470.7(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10050
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         2.57
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.330
_exptl_absorpt_correction_T_max  0.8268
_exptl_absorpt_correction_T_min  0.2838
_exptl_absorpt_correction_type   'Lamina [0 1 0]'
_exptl_crystal_colour            Orange/red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         8746
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_obs          0.0529
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+1.1898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1445
_refine_ls_wR_factor_obs         0.1259
_reflns_number_observed          6931
_reflns_number_total             9494
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om034309dsi20031119_094240.cif
_cod_data_source_block           Compound_4
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+1.1898P] 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^)+(0.0711P)^2^+1.1898P] 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        3470.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076271