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_4130278
_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_formula_moiety         'C10 H18 N4 O'
_chemical_formula_sum            'C10 H18 N4 O'
_chemical_formula_weight         210.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2054(8)
_cell_length_b                   5.6226(7)
_cell_length_c                   17.6834(14)
_cell_measurement_reflns_used    1458
_cell_measurement_temperature    175
_cell_measurement_theta_max      29.1080
_cell_measurement_theta_min      2.3690
_cell_volume                     1111.76(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_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      175
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details
;
  1 omega  -17.00   56.00   1.0000   25.1100
omega____ theta____ kappa____ phi______ frames
    -       18.0012 -100.0000  -60.0000 73

  2 omega  -15.00   24.00   1.0000   25.1100
omega____ theta____ kappa____ phi______ frames
    -      -18.8606 -100.0000    0.0000 39

  3 omega  -83.00   13.00   1.0000   25.1100
omega____ theta____ kappa____ phi______ frames
    -      -18.8606  -19.0000   30.0000 96

  4 omega  -29.00    1.00   1.0000   25.1100
omega____ theta____ kappa____ phi______ frames
    -      -18.8606   57.0000  -90.0000 30

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0404576000
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_diffrn_orient_matrix_UB_13      -0.0032179000
_diffrn_orient_matrix_UB_21      -0.0489385000
_diffrn_orient_matrix_UB_22      -0.0801660000
_diffrn_orient_matrix_UB_23      -0.0006568000
_diffrn_orient_matrix_UB_31      0.0000144000
_diffrn_orient_matrix_UB_32      0.0064786000
_diffrn_orient_matrix_UB_33      0.0400638000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -4
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_diffrn_reflns_theta_full        25.009
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_exptl_absorpt_coefficient_mu    0.085
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9704
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.0004939
_refine_ls_shift/su_mean         0.0000904
_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: 
 18.2 12.4 15.0 5.53 
;
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2165
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_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   0.0770
_oxford_refine_ls_scale          6.12(2)
_oxford_reflns_number_all        2548
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            ja6b01811_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4130278
_cell_oxdiff_length_a            11.1935(10)
_cell_oxdiff_length_b            5.6240(5)
_cell_oxdiff_length_c            17.6811(9)
_cell_oxdiff_angle_alpha         89.999(6)
_cell_oxdiff_angle_beta          93.659(6)
_cell_oxdiff_angle_gamma         89.949(8)
_cell_oxdiff_volume              1110.79(16)
_montpellier_reflns_maxres       0.73
_montpellier_reflns_completeness_maxres 85.40
_montpellier_reflns_redundancy_maxres 1.87
_iucr_refine_instruction_details_constraints
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BLOCK SCALE X'S, U'S 
END                                                                             
;
_iucr_refine_instruction_details_restraints
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NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;