Reactivity Differences in the Syntheses of Chelating N-Heterocyclic Carbene Complexes of Rhodium Are Ascribed to Ligand Anisotropy
Mata, José A.; Chianese, Anthony R.; Miecznikowski, John R.; Poyatos, Macarena; Peris, Eduardo; Faller, Jack W.; Crabtree, Robert H.; Organometallics 23 (2004) 1253–; doi:10.1021/om034240+

data_4083991
_publ_section_title
;
 Reactivity Differences in the Syntheses of Chelating N-Heterocyclic
 Carbene Complexes of Rhodium Are Ascribed to Ligand Anisotropy
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1253
_journal_paper_doi               10.1021/om034240+
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C20 H30 N4 O2 Rh, F6 P'
_chemical_formula_sum            'C20 H30 F6 N4 O2 P Rh'
_chemical_formula_weight         606.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.3168(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0673(2)
_cell_length_b                   17.9244(5)
_cell_length_c                   17.2088(5)
_cell_measurement_reflns_used    9632
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     2486.38(12)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo-SMN
_computing_publication_material  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_refinement  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      183.2
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03600
_diffrn_reflns_av_sigmaI/netI    0.109
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9930
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232.00
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.170
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.046
_refine_ls_wR_factor_ref         0.040
_reflns_number_gt                3481
_reflns_number_total             5785
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            om034240%2Bsi20031023_035210.cif
_cod_data_source_block           '_2321[Rh(CO)2(biscarbene)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2486.38(10)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C20 H30 F6 N4 O2 P Rh '
_cod_database_code               4083991