Abnormal Mesoionic Carbene Silver Complex: Synthesis, Reactivity, and Mechanistic Insight on Oxidative Fluorination
Liu, Qilun; Yuan, Zheliang; Wang, Hao-yang; Li, Yang; Wu, Yichen; Xu, Tao; Leng, Xuebing; Chen, Pinhong; Guo, Yin-long; Lin, Zhenyang; Liu, Guosheng; ACS Catalysis 5 (2015) 6732–; doi:10.1021/acscatal.5b01885

data_4513664
_publ_section_title
;
 Abnormal Mesoionic Carbene Silver Complex: Synthesis, Reactivity, and
 Mechanistic Insight on Oxidative Fluorination
;
_journal_issue                   11
_journal_name_full               'ACS Catalysis'
_journal_page_first              6732
_journal_paper_doi               10.1021/acscatal.5b01885
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C32 H40 Ag F2 N3 O3'
_chemical_formula_weight         660.54
_chemical_name_systematic
; 
 ? 
;
_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                 98.130(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   30.342(4)
_cell_length_b                   14.1754(17)
_cell_length_c                   27.882(3)
_cell_measurement_reflns_used    4468
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.49
_cell_volume                     11872(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1008
_diffrn_reflns_av_sigmaI/netI    0.1169
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            58518
_diffrn_reflns_theta_full        30.74
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.9306
_exptl_absorpt_correction_T_min  0.8678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         18221
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                9339
_reflns_number_total             18221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs5b01885_si_002.cif
_cod_data_source_block           mo_dm13733_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513663--4513664.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4513664