From Chiral Counterions to Twisted Membranes
Damien Berthier; Thierry Buffeteau; Jean-Michel Léger; Reiko Oda; Ivan Huc; Journal of the American Chemical Society 124 (2002) 13486–13494; doi:10.1021/ja027660j

data_4115280
_publ_section_title
;
 From Chiral Counterions to Twisted Membranes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13486
_journal_page_last               13494
_journal_paper_doi               10.1021/ja027660j
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C17 H37 Br N2 O3'
_chemical_formula_weight         397.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                74.423(10)
_cell_angle_beta                 85.333(10)
_cell_angle_gamma                71.042(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2410(10)
_cell_length_b                   9.3560(10)
_cell_length_c                   14.2810(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1003.11(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1393
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1614
_diffrn_reflns_theta_full        45.65
_diffrn_reflns_theta_max         45.65
_diffrn_reflns_theta_min         5.17
_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_T_max  0.8475
_exptl_absorpt_correction_T_min  0.4816
_exptl_absorpt_correction_type   'empirical method psi scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0000(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.2056
_refine_ls_R_factor_gt           0.1121
_refine_ls_shift/su_max          0.810
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1885P)^2^+3.3813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2584
_refine_ls_wR_factor_ref         0.3217
_reflns_number_gt                864
_reflns_number_total             1614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja027660j_s2_2.cif
_cod_data_source_block           ih129a
_cod_original_cell_volume        1003.11(18)
_cod_database_code               4115280