Columnar Self-Assembled Ureido Crown Ethers: An Example of Ion-Channel Organization in Lipid Bilayers
Adinela Cazacu; Christine Tong; Arie van der Lee; Thomas M. Fyles; Mihail Barboiu; Journal of the American Chemical Society 128 (2006) 9541–9548; doi:10.1021/ja061861w

data_4110727
_publ_contact_author_address
;
IEM-UMII, cc047, 34095 Montpellier Cedex 5, France
;
_publ_contact_author_email       barboiu@iemm.univ-montp2.fr
_publ_contact_author_name        'M. Barboiu'
_publ_section_title
;
 Columnar Self-Assembled Ureido Crown Ethers: An Example of Ion-Channel
 Organization in Lipid Bilayers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9541
_journal_page_last               9548
_journal_paper_doi               10.1021/ja061861w
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C23 H38 N2 O7, 2(C2 H3 N)'
_chemical_formula_sum            'C27 H44 N4 O7'
_chemical_formula_weight         536.66
_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
_audit_creation_date             05-05-19
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 107.859(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.094(8)
_cell_length_b                   8.227(3)
_cell_length_c                   17.955(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2825.2(19)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR2002 (Burla et al, 1986)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.51091
_diffrn_reflns_av_R_equivalents  0.099
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30830
_diffrn_reflns_theta_full        17.034
_diffrn_reflns_theta_max         22.711
_diffrn_reflns_theta_min         0.765
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.043
_exptl_absorpt_correction_T_max  0.9410
_exptl_absorpt_correction_T_min  0.8855
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1121
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.1066
_refine_ls_shift/su_max          0.000046
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 1.45 0.663 1.03
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1263
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1139
_reflns_limit_h_max              28
_reflns_limit_h_min              -29
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                2015
_reflns_number_total             8745
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.1636(10)
_oxford_structure_analysis_title mdbm46
_cod_data_source_file            ja061861wsi20060318_080125.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4110727