Carbon-Centered Strong Bases in Phosphonium Ionic Liquids
Taramatee Ramnial; Stephanie A. Taylor; Marissa L. Bender; Brian Gorodetsky; Peter T. K. Lee; Diane A. Dickie; Brett M. McCollum; Cory C. Pye; Charles J. Walsby; Jason A. C. Clyburne; Journal of Organic Chemistry 73 (2008) 801–812; doi:10.1021/jo701289d

data_4023216
_publ_contact_author_address
;Department of Chemistry
Saint Mary's University
Halifax NS  B3H 3C3
Canada
;
_publ_contact_author_email       jason.clyburne@smu.ca
_publ_contact_author_name        'Jason A. C. Clyburne'
_publ_contact_author_phone       1-902-420-5827
_publ_section_title
;
 Carbon-Centered Strong Bases in Phosphonium Ionic Liquids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              801
_journal_page_last               812
_journal_paper_doi               10.1021/jo701289d
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C20 H43 O4 P'
_chemical_formula_weight         378.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.080(3)
_cell_angle_beta                 86.642(3)
_cell_angle_gamma                89.612(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6642(5)
_cell_length_b                   9.6876(6)
_cell_length_c                   12.4694(8)
_cell_measurement_temperature    173(2)
_cell_volume                     1162.69(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6536
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.1800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                3218
_reflns_number_total             4088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo701289d-File002.cif
_cod_data_source_block           tr786a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023216