Selective guest sorption in an interdigitated porous framework with hydrophobic pore surfaces
Horike, Satoshi; Tanaka, Daisuke; Nakagawa, Keiji; Kitagawa, Susumu; Chemical Communications (Cambridge, United Kingdom)  (2007) 3395–3397; doi:10.1039/b703502k

data_7113296
_publ_section_title
;
 Selective guest sorption in an interdigitated porous framework with
 hydrophobic pore surfaces
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   32
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3395
_journal_page_last               3397
_journal_paper_doi               10.1039/b703502k
_journal_year                    2007
_chemical_formula_sum            'C39 H31 N5 O9 Zn2'
_chemical_formula_weight         844.43
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.917(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.082(5)
_cell_length_b                   11.384(5)
_cell_length_c                   15.744(8)
_cell_measurement_temperature    173(2)
_cell_volume                     1753.9(15)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9433
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.7624
_exptl_absorpt_correction_T_min  0.7624
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadab
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+5.3254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                2353
_reflns_number_total             3057
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7102077
_cod_data_source_file            b703502k.txt
_cod_data_source_block           crystalclear
_cod_original_cell_volume        1753.9(14)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7113296