Formation of a nanometer-thick water layer at high humidity on a dynamic crystalline material composed of multi-interactive molecules
Yumi Yakiyama; Gil Ryeong Lee; Sung Yeon Kim; Yoshitaka Matsushita; Yasushi Morita; Moon Jeong Park; Masaki Kawano; Chem.Commun. 51 (2015) 6828–; doi:10.1039/C5cc01568E

data_7116945
_publ_section_title
;
 Formation of a nanometer-thick water layer at high humidity on a dynamic
 crystalline material composed of multi-interactive molecules
;
_journal_name_full               Chem.Commun.
_journal_page_first              6828
_journal_paper_doi               10.1039/C5cc01568E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C22 K N9 O8.5'
_chemical_formula_weight         565.39
_chemical_name_systematic        ' ?'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_update_record
;
2014-10-25 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.52(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.131(5)
_cell_length_b                   19.458(2)
_cell_length_c                   16.672(4)
_cell_measurement_temperature    298
_cell_volume                     6601(3)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_collection       'PLS-II 9B HRPD Beamline software'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_structure_solution    DASH
_diffrn_ambient_temperature      298
_diffrn_detector                 'Na(I) Scintillation'
_diffrn_detector_type            KOUZU
_diffrn_measurement_device_type  'Pohang Light Source 9B HRPD beamline'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.4639
_diffrn_source                   synchrotron
_diffrn_source_type              'bending magnet'
_pd_block_diffractogram_id       hydrated_2
_pd_char_colour                  'pale yellow'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        123.50
_pd_meas_2theta_range_min        3.00
_pd_meas_number_of_points        14051
_pd_meas_scan_method             step
_pd_proc_info_excluded_regions   49.45-123.50
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'Modified split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.07145
_pd_proc_ls_prof_wR_expected     0.10689
_pd_proc_ls_prof_wR_factor       0.10700
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   1.0010
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     216
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.10199
_refine_ls_R_Fsqd_factor         0.10349
_refine_ls_R_I_factor            0.06738
_refine_ls_shift/su_max          1.0E-6
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c5cc01568e2.cif
_cod_data_source_block           hydrated_KTPHAP_powder_2
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C22 N9 O8.5 K1'
_cod_database_code               7116945