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_4500572
_publ_section_title
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 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_sum            'C24 H14 N O4 Zn'
_chemical_formula_weight         445.73
_chemical_name_common            '[Zn3(bpdc)3L1]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 94.255(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            19
_cell_length_a                   27.406(4)
_cell_length_b                   14.461(2)
_cell_length_c                   25.124(4)
_cell_measurement_temperature    100(2)
_cell_volume                     9930(3)
_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 0.776
_diffrn_measured_fraction_theta_max 0.776
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48926
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.9204
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_type   'multi-scan, numerical'
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4313
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.148
_refine_diff_density_min         -2.390
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         19149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1869P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2830
_refine_ls_wR_factor_ref         0.3097
_reflns_number_gt                10033
_reflns_number_total             19149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1017278_si_003.cif
_cod_data_source_block           '[Zn3(bpdc)3L1]_sq'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        9929(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500572