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_4067041
_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 H20 Ag Cl F N3, 0.5(C5 H12)'
_chemical_formula_sum            'C26.5 H26 Ag Cl F N3'
_chemical_formula_weight         548.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.6676(3)
_cell_length_b                   20.1778(5)
_cell_length_c                   27.1375(10)
_cell_measurement_reflns_used    241052
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     5293.7(3)
_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      100
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.08780
_diffrn_orient_matrix_UB_12      -0.05469
_diffrn_orient_matrix_UB_13      0.00091
_diffrn_orient_matrix_UB_21      0.02343
_diffrn_orient_matrix_UB_22      -0.03798
_diffrn_orient_matrix_UB_23      -0.02156
_diffrn_orient_matrix_UB_31      0.00873
_diffrn_orient_matrix_UB_32      -0.01346
_diffrn_orient_matrix_UB_33      0.03318
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26194
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .045
_exptl_crystal_size_min          .006
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9018
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_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          0.1728
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                7645
_reflns_number_total             9018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100789n_si_002.cif
_cod_data_source_block           16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

2025-11-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1097.66
_cod_original_formula_moiety         '2(C24 H20 Ag Cl F N3) , C5 H12 '
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21 21 21    '
_cod_original_formula_sum        'C53 H52 Ag2 Cl2 F2 N6 '
_cod_database_code               4067041