Porous Interpenetrating Metal−Organic Frameworks with Hierarchical Nodes
Yamada, Teppei; Iwakiri, Shoji; Hara, Takafumi; Kanaizuka, Katsuhiko; Kurmoo, Mohamedally; Kitagawa, Hiroshi; Crystal Growth & Design 11 (2011) 1798–; doi:10.1021/cg1017278

data_4500574
_publ_section_title
;
 Porous Interpenetrating Metal&#x2212;Organic Frameworks with Hierarchical
 Nodes
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1798
_journal_paper_doi               10.1021/cg1017278
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C38 H20 N2 O12 S2 Zn2'
_chemical_formula_sum            'C38 H20 N2 O12 S2 Zn2'
_chemical_formula_weight         891.520
_chemical_name_common            '[Zn2(sbpdc)2(bpy)]'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.1020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8963(17)
_cell_length_b                   23.221(3)
_cell_length_c                   18.872(2)
_cell_measurement_temperature    100(2)
_cell_volume                     5931.2(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       'Bruker APEX-II CCD-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68258
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.7696
_exptl_absorpt_correction_type   'multi-scan, numerical'
_exptl_absorpt_process_details   'SDABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         14487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+3.2937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                12101
_reflns_number_total             14487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1017278_si_005.cif
_cod_data_source_block           '[Zn2(sbpdc)2(bpy)]_sq'
_cod_original_cell_volume        5931.1(13)
_cod_database_code               4500574