Salt-Excluding Artificial Water Channels Exhibiting Enhanced Dipolar Water and Proton Translocation.
Licsandru, Erol; Kocsis, Istvan; Shen, Yue-Xiao; Murail, Samuel; Legrand, Yves-Marie; van der Lee, Arie; Tsai, Daniel; Baaden, Marc; Kumar, Manish; Barboiu, Mihail; Journal of the American Chemical Society 138 (2016) 5403–5409; doi:10.1021/jacs.6b01811

data_4130279
_publ_section_title
;
 Salt-Excluding Artificial Water Channels Exhibiting Enhanced Dipolar
 Water and Proton Translocation.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5403
_journal_page_last               5409
_journal_paper_doi               10.1021/jacs.6b01811
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         ' 	C14 H26 N4 O, H2 O '
_chemical_formula_sum            'C14 H28 N4 O2'
_chemical_formula_weight         284.40
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 96.47(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.766(4)
_cell_length_b                   4.5679(11)
_cell_length_c                   28.756(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    125
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1666.2(8)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      125
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'CRISTAL beamline'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           '  synchrotron   '
_diffrn_radiation_wavelength     0.78965
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            19206
_diffrn_reflns_theta_full        25.039
_diffrn_reflns_theta_max         32.946
_diffrn_reflns_theta_min         1.784
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624.000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.0009405
_refine_ls_shift/su_mean         0.0000450
_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: 
 27.9 5.37 15.1 9.93 -3.07 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1509
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1094
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                2999
_reflns_number_total             4373
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0922
_oxford_refine_ls_scale          11.15(5)
_oxford_reflns_number_all        4373
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            ja6b01811_si_007.cif
_cod_data_source_block           1
_cod_original_cell_volume        1666.3(4)
_cod_original_sg_symbol_Hall     ' P 2yb '
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        ' 	C14 H28 N4 O2 '
_cod_database_code               4130279