A Class of Phase-Transfer Catalyst with Interionic Strain: Insight into the Bonding of Disubstituted N- vs Carbene-Stabilized N(I)-Centered Cations.
Mirabdolbaghi, Roya; Dudding, Travis; Stamatatos, Theocharis; Organic letters 16 (2014) 2790–2793; doi:10.1021/ol501068f

data_1516263
_publ_section_title
;
 A Class of Phase-Transfer Catalyst with Interionic Strain: Insight into
 the Bonding of Disubstituted N- vs Carbene-Stabilized N(I)-Centered
 Cations.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2790
_journal_page_last               2793
_journal_paper_doi               10.1021/ol501068f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C20 H38 N5, 3(C2 H F3 O2), Cl'
_chemical_formula_sum            'C26 H41 Cl F9 N5 O6'
_chemical_formula_weight         726.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '17 December 2013'
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.328(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.646(4)
_cell_length_b                   22.121(5)
_cell_length_c                   9.329(2)
_cell_measurement_reflns_used    1234
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.38
_cell_measurement_theta_min      3.24
_cell_volume                     3435.1(14)
_computing_cell_refinement       'APEX2 '
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_molecular_graphics    'SHELXTL '
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXTL '
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi 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  0.0860
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16450
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.637
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      2.635
_refine_ls_R_factor_all          0.3472
_refine_ls_R_factor_gt           0.2940
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6423
_refine_ls_wR_factor_ref         0.6581
_reflns_number_gt                3445
_reflns_number_total             5386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol501068f_si_003.cif
_cod_data_source_block           rm06493
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516262--1516263.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1516263