A Novel Fluorinated Gold(I) N-Heterocyclic Carbene Complex: Exploiting Fluorine Stereoelectronic Effects To Control Molecular Topology
Paul, Susann; Schweizer, W. Bernd; Ebert, Marc-Olivier; Gilmour, Ryan; Organometallics 29 (2010) 4424–; doi:10.1021/om100789n

data_4067040
_publ_section_title
;
 A Novel Fluorinated Gold(I) N-Heterocyclic Carbene Complex: Exploiting
 Fluorine Stereoelectronic Effects To Control Molecular Topology
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4424
_journal_paper_doi               10.1021/om100789n
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         'C24 H21 F N3 +1, B F4 -1 '
_chemical_formula_sum            'C24 H21 B F5 N3'
_chemical_formula_weight         457.254
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.241(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8056(8)
_cell_length_b                   6.9654(4)
_cell_length_c                   18.7706(9)
_cell_measurement_reflns_used    65150
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.753
_cell_volume                     2119.96(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.00178
_diffrn_orient_matrix_UB_12      0.00465
_diffrn_orient_matrix_UB_13      -0.06147
_diffrn_orient_matrix_UB_21      -0.05366
_diffrn_orient_matrix_UB_22      0.13266
_diffrn_orient_matrix_UB_23      0.01159
_diffrn_orient_matrix_UB_31      0.04897
_diffrn_orient_matrix_UB_32      0.02107
_diffrn_orient_matrix_UB_33      -0.01439
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4441
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             944.0
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .105
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.4(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4441
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0468
_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^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                3649
_reflns_number_total             4441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100789n_si_002.cif
_cod_data_source_block           11
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2120.0(2)
_cod_original_sg_symbol_H-M      'C 2           '
_cod_original_formula_sum        'C24 H21 B F5 N3 '
_cod_database_code               4067040