Supramolecular organic frameworks of a Schiff base showing selective guest adsorption
Kong, Jianfei; Du, Jialei; Wang, Jiren; Chen, Zuofeng; Journal of Applied Crystallography 48 (2015) –; doi:10.1107/S1600576715005889

data_2300506
_publ_section_title
;
 Supramolecular organic frameworks of a Schiff base showing selective
 guest adsorption
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S1600576715005889
_journal_volume                  48
_journal_year                    2015
_chemical_formula_sum            'C24 H22 Cl6 N2 O4'
_chemical_formula_weight         615.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.6780(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8524(3)
_cell_length_b                   11.9655(5)
_cell_length_c                   17.3274(8)
_cell_measurement_temperature    193(2)
_cell_volume                     1400.50(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3190
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.8816
_exptl_absorpt_correction_T_min  0.8006
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1157P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                1828
_reflns_number_total             3190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            te5001sup1.cif
_cod_data_source_block           wang13a
_cod_database_code               2300506
_publcif_datablock.id            {94dc9fbb-342b-4ff8-bb09-d7ad000295a4}
_cod_database_fobs_code 2300506