A linear chain of water molecules accommodated in a macrocyclic nanotube channel.
Ono, Katsuhiko; Tsukamoto, Kenichi; Hosokawa, Ryohei; Kato, Masaki; Suganuma, Motohiro; Tomura, Masaaki; Sako, Katsuya; Taga, Keijiro; Saito, Katsuhiro; Nano letters 9 (2009) 122–125; doi:10.1021/nl802672u

data_1516453
_publ_section_title
;
 A linear chain of water molecules accommodated in a macrocyclic nanotube
 channel.
;
_journal_issue                   1
_journal_name_full               'Nano letters'
_journal_page_first              122
_journal_page_last               125
_journal_paper_doi               10.1021/nl802672u
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C48 H48 N8 O4, H2 O'
_chemical_formula_sum            'C48 H50 N8 O5'
_chemical_formula_weight         818.96
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-08-23 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.312(5)
_cell_length_b                   20.567(3)
_cell_length_c                   6.7770(8)
_cell_measurement_reflns_used    2368
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     4225.0(11)
_computing_cell_refinement
;
CrystalClear (Molecular Structure Corporation & Rigaku Corporation, 2001)
;
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku Corporation, 2001)
;
_computing_data_reduction
;
teXsan (Molecular Structure Corporation & Rigaku Corporation, 2000)
;
_computing_molecular_graphics
;
Mercury (Macrae, Edgington, McCabe, Pidcock, Shields, Taylor, 
Towler & Streek, 2006)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_detector       'CCD Plate'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1680
_diffrn_reflns_av_sigmaI/netI    0.2941
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            34902
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_source_current           100.00
_diffrn_source_power             5.00
_diffrn_source_voltage           50.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.9852
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.682
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4833
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.682
_refine_ls_R_factor_all          0.2907
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                1037
_reflns_number_total             4833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nl802672u_si_002.cif
_cod_data_source_block           tetramer
_cod_original_cell_volume        4225.1(11)
_cod_database_code               1516453