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_4064595
_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 Cu F3 N2 O1.25'
_chemical_formula_weight         555.07
_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                 95.297(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.704(10)
_cell_length_b                   13.632(5)
_cell_length_c                   26.857(9)
_cell_measurement_reflns_used    1959
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      19.20
_cell_measurement_theta_min      2.18
_cell_volume                     10464(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL (2001)'
_computing_publication_material  'Bruker SHELXTL (2001)'
_computing_structure_refinement  'Bruker SHELXTL (2001)'
_computing_structure_solution    'Bruker SHELXTL (2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1025
_diffrn_reflns_av_sigmaI/netI    0.1259
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29280
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.56
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_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.098
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     694
_refine_ls_number_reflns         10278
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_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.2060
_refine_ls_R_factor_gt           0.1279
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_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1558P)^2^+119.3798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3316
_refine_ls_wR_factor_ref         0.3719
_reflns_number_gt                5255
_reflns_number_total             10278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200204y_si_002.cif
_cod_data_source_block           9271
_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 'Multi-scan'
changed to 'multi-scan' 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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2025-11-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1110.14
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C60 H52 Cu2 F6 N4 O2.50'
_cod_database_code               4064595