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_7116942
_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 H12 K N9 O1.94'
_chemical_formula_weight         472.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-07-29 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.9259(10)
_cell_length_b                   20.9259(10)
_cell_length_c                   9.6322(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.311
_cell_measurement_theta_min      4.655
_cell_volume                     4217.9(4)
_computing_cell_refinement       'Bruker APEX2 sofware Suite'
_computing_data_collection       'Bruker APEX2 sofware Suite'
_computing_data_reduction        'Bruker APEX2 sofware Suite'
_computing_molecular_graphics    'Bruker APEX2 sofware Suite'
_computing_publication_material  'Bruker APEX2 sofware Suite'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Wuazar(TM) Montel multilayer optic'
_diffrn_radiation_source
'microfocus source 30W maximum continuous power'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            70522
_diffrn_reflns_theta_full        29.42
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9656
_exptl_absorpt_correction_T_min  0.9600
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1099P)^2^+11.9337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.2823
_reflns_number_gt                3523
_reflns_number_total             5803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01568e2.cif
_cod_data_source_block           K-TPHAP_water
_cod_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               7116942