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_4115279
_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_moiety         'C15 H33 N, Br'
_chemical_formula_sum            'C15 H33 Br N'
_chemical_formula_weight         307.33
_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
_cell_angle_alpha                80.810(10)
_cell_angle_beta                 88.21(2)
_cell_angle_gamma                66.44(2)
_cell_formula_units_Z            2
_cell_length_a                   6.971(3)
_cell_length_b                   8.667(2)
_cell_length_c                   15.737(2)
_cell_measurement_temperature    296(2)
_cell_volume                     859.8(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2870
_diffrn_reflns_theta_max         65.40
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    3.104
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   'empirical method psi scan'
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.043
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.043
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+0.6343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1442
_refine_ls_wR_factor_obs         0.1384
_reflns_number_observed          2655
_reflns_number_total             2863
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja027660j_s2_1.cif
_cod_data_source_block           ih03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+0.6343P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+0.6343P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        859.8(4)
_cod_database_code               4115279