Periodic molecular boxes in entangled enantiomorphic lcy nets
Takashima, Yohei; Bonneau, Charlotte; Furukawa, Shuhei; Kondo, Mio; Matsuda, Ryotaro; Kitagawa, Susumu; Chemical Communications 46 (2010) 4142–4144; doi:10.1039/c002924f

data_7111624
_publ_section_title
;
 Periodic molecular boxes in entangled enantiomorphic lcy nets
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              4142
_journal_page_last               4144
_journal_paper_doi               10.1039/c002924f
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C19 H9 O15 S3 Zn4'
_chemical_formula_weight         834.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-02-05T18:50:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.025(3)
_cell_length_b                   19.025(3)
_cell_length_c                   19.025(3)
_cell_measurement_reflns_used    20294
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      3.0286
_cell_volume                     6886.1(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54017
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.994
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         2.624
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2643
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+36.9661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                2552
_reflns_number_total             2643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002924fsup1.cif
_cod_data_source_block           thiophene
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_database_code               7111624