A Model for a Lipid Membrane Stabilized by C−H···X Bonds: The Crystal Structure of the Paraffinic Ylide Trimethylammonion-Hexadecylsulfonamidate CH3(CH2)15SO2N(−)N(+)Me3
Morris, David G.; Ryder, Karl S.; Muir, Kenneth W.; Crystal Growth & Design 5 (2005) 361–; doi:10.1021/cg049851z

data_4511574
_publ_section_title
;
 A Model for a Lipid Membrane Stabilized by
 C&#x2212;H&#x00B7;&#x00B7;&#x00B7;X Bonds:&#x2009; The Crystal Structure
 of the Paraffinic Ylide Trimethylammonion-Hexadecylsulfonamidate
 CH3(CH2)15SO2N(&#x2212;)N(+)Me3
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              361
_journal_paper_doi               10.1021/cg049851z
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C19 H42 N2 O2 S1'
_chemical_formula_sum            'C19 H42 N2 O2 S'
_chemical_formula_weight         362.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-04-26T10:04:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.276(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6334(5)
_cell_length_b                   39.286(3)
_cell_length_c                   9.6819(6)
_cell_measurement_reflns_used    2441
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.358
_cell_volume                     2142.2(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.91
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; fine slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.153
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11262
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1
_refine_ls_R_factor_all          0.1743
_refine_ls_R_factor_gt           0.1115
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+3.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2968
_refine_ls_wR_factor_ref         0.351
_reflns_number_gt                1798
_reflns_number_total             3647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CIFDEP.CIF
_cod_data_source_block           km3701
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4511574