A single but hydrogen-bonded water molecule confined in an anisotropic subnanospace.
Hashikawa, Yoshifumi; Hasegawa, Shota; Murata, Yasujiro; Chemical communications (Cambridge, England) 54 (2018) 13686–13689; doi:10.1039/c8cc07339b

data_7122602
_publ_section_title
;
 A single but hydrogen-bonded water molecule confined in an anisotropic
 subnanospace.
;
_journal_issue                   97
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13686
_journal_page_last               13689
_journal_paper_doi               10.1039/c8cc07339b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C169 H74.35 Cl15 N4 O10.68 S2'
_chemical_formula_weight         2927.36
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-07-24 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.934(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.719(4)
_cell_length_b                   28.837(7)
_cell_length_c                   23.889(6)
_cell_measurement_reflns_used    21410
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.11
_cell_volume                     12117(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58414
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_correction_T_min  0.9193
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            `wine-red'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5955
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.881
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1914
_refine_ls_number_reflns         21410
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.865
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.1579
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_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          0.4248
_refine_ls_wR_factor_ref         0.4527
_reflns_number_gt                15185
_reflns_number_total             21410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc07339b2.cif
_cod_data_source_block           1S17H3
_cod_depositor_comments
'Adding full bibliography for 7122602--7122603.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7122602