Design Criteria for Ionic Liquid Crystalline Phases of Phosphonium Salts with Three Equivalent Longn-Alkyl Chains
Kefeng Ma; Kwang-Ming Lee; Liliya Minkova; Richard G. Weiss; Journal of Organic Chemistry 74 (2009) 2088–2098; doi:10.1021/jo802605k

data_4024379
_publ_section_title
;
Design Criteria for Ionic Liquid Crystalline Phases of Phosphonium Salts
with Three Equivalent Longn-Alkyl Chains
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2088
_journal_page_last               2098
_journal_paper_doi               10.1021/jo802605k
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C44 H91 Br N O P'
_chemical_formula_weight         761.06
_chemical_name_systematic
; 
 amidomethyl-tri-tetradecylphosphonium bromide 
;
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.566(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.568(3)
_cell_length_b                   14.199(2)
_cell_length_c                   15.455(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4701.9(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.485
_diffrn_measured_fraction_theta_max 0.485
_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  0.1623
_diffrn_reflns_av_sigmaI/netI    0.3229
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26946
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.730
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.730
_refine_ls_R_factor_all          0.1867
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          3.155
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                1867
_reflns_number_total             5683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802605k_si_003.cif
_cod_data_source_block           002
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4024379