Labile Rhodium(I)‒N-Heterocyclic Carbene Complexes
Palacios, Laura; Di Giuseppe, Andrea; Opalinska, Anna; Castarlenas, Ricardo; Pérez-Torrente, Jesús J.; Lahoz, Fernando J.; Oro, Luis A.; Organometallics 32 (2013) 2768–; doi:10.1021/om400209m

data_4080814
_publ_section_title
;
 Labile Rhodium(I)--N-Heterocyclic Carbene Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2768
_journal_paper_doi               10.1021/om400209m
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C39 H56 N4 Rh, C F3 O3 S, 0.5 (C H2 Cl2)'
_chemical_formula_sum            'C40.5 H57 Cl F3 N4 O3 Rh S'
_chemical_formula_weight         875.32
_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                68.9360(10)
_cell_angle_beta                 81.9510(10)
_cell_angle_gamma                67.8920(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6930(8)
_cell_length_b                   13.4285(10)
_cell_length_c                   17.2274(13)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.41
_cell_volume                     2138.6(3)
_computing_cell_refinement       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25480
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.9404
_exptl_absorpt_correction_T_min  0.8218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.137
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         11898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0523P)^2^+0.1780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                10441
_reflns_number_total             11898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400209m_si_002.cif
_cod_data_source_block           compnd_6
_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 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2138.7(3)
_cod_original_formula_sum        'C40.50 H57 Cl F3 N4 O3 Rh S'
_cod_database_code               4080814