Synthesis of N-Heterocylic Carbene-Containing Metal Complexes from 2-(Pentafluorophenyl)imidazolidines
Blum, Angela P.; Ritter, Tobias; Grubbs, Robert H.; Organometallics 26 (2007) 2122–; doi:10.1021/om060949f

data_4072686
_publ_section_title
;
 Synthesis of N-Heterocylic Carbene-Containing Metal Complexes from
 2-(Pentafluorophenyl)imidazolidines
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2122
_journal_paper_doi               10.1021/om060949f
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C29 H38 Cl N2 Rh'
_chemical_formula_sum            'C29 H38 Cl N2 Rh'
_chemical_formula_weight         552.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.3410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3893(4)
_cell_length_b                   11.8053(3)
_cell_length_c                   14.9767(4)
_cell_measurement_reflns_used    41311
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.69
_cell_measurement_theta_min      2.21
_cell_volume                     2597.23(12)
_computing_cell_refinement       'Bruker SAINT v6.45A'
_computing_data_collection       'Bruker SMART v5.630'
_computing_data_reduction        'Bruker SAINT v6.45A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF v6.12'
_computing_structure_refinement  'Bruker XL v6.12'
_computing_structure_solution    'Bruker XS v6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 8 \f settings'
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            103676
_diffrn_reflns_theta_full        49.80
_diffrn_reflns_theta_max         49.80
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.8596
_exptl_absorpt_correction_T_min  0.8054
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.455
_refine_diff_density_min         -1.132
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
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_refine_ls_number_reflns         24436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.034
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                18502
_reflns_number_total             24436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060949fsi20061012_060716.cif
_cod_data_source_block           apb01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' 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:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4072686