Cooperative Effect of Silver in Copper-Catalyzed Trifluoromethylation of Aryl Iodides Using Me3SiCF3
Weng, Zhiqiang; Lee, Richmond; Jia, Weiguo; Yuan, Yaofeng; Wang, Wenfeng; Feng, Xue; Huang, Kuo-Wei; Organometallics 30 (2011) 3229–; doi:10.1021/om200204y

data_4064596
_publ_section_title
;
 Cooperative Effect of Silver in Copper-Catalyzed Trifluoromethylation of
 Aryl Iodides Using Me3SiCF3
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3229
_journal_paper_doi               10.1021/om200204y
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C30 H26 Ag F3 N2 O1.25'
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.7910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   29.1203(13)
_cell_length_b                   13.5963(6)
_cell_length_c                   27.2538(12)
_cell_measurement_temperature    223(2)
_cell_volume                     10752.8(8)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37760
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_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_correction_T_min  0.6914
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.50
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_exptl_crystal_size_min          0.04
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_refine_ls_R_factor_all          0.1481
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1029P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                6182
_reflns_number_total             12333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200204y_si_002.cif
_cod_data_source_block           9267
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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         1198.80
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C60 H52 Ag2 F6 N4 O2.50'
_cod_database_code               4064596