Single-Molecular Artificial Transmembrane Water Channels
Xiao-Bo Hu; Zhenxia Chen; Gangfeng Tang; Jun-Li Hou; Zhan-Ting Li; Journal of the American Chemical Society 134 (2012) 8384–8387; doi:10.1021/ja302292c

data_4117963
_publ_section_title
;
 Single-Molecular Artificial Transmembrane Water Channels
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8384
_journal_page_last               8387
_journal_paper_doi               10.1021/ja302292c
_journal_volume                  134
_journal_year                    2012
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_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 120.7400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.5619(10)
_cell_length_b                   17.2565(6)
_cell_length_c                   32.5545(14)
_cell_measurement_reflns_used    4945
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      57.14
_cell_measurement_theta_min      2.81
_cell_volume                     17653.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17321
_diffrn_reflns_theta_full        45.54
_diffrn_reflns_theta_max         45.54
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.8704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.806
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.1368
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3794
_refine_ls_wR_factor_ref         0.4156
_reflns_number_gt                4701
_reflns_number_total             6590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302292c_si_001.cif
_cod_data_source_block           cu_10411a_0ma
_cod_original_formula_sum        'C82.50 H107.50 N10 O21.50'
_cod_database_code               4117963