A Simple and Rational Approach for Binodal Metal‒Organic Frameworks with Tetrahedral Nodes and Unexpected Multimodal Porosities from Nonstoichiometric Defects
Chun, Hyungphil; Bak, Woojeong; Hong, Keunil; Moon, Dohyun; Crystal Growth & Design 14 (2014) 1998–; doi:10.1021/cg500116f

data_4510357
_publ_section_title
;
 A Simple and Rational Approach for Binodal Metal--Organic Frameworks with
 Tetrahedral Nodes and Unexpected Multimodal Porosities from
 Nonstoichiometric Defects
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1998
_journal_paper_doi               10.1021/cg500116f
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '[H2NMe2]2[Zn5(hbdc)6(dabco)2]'
_chemical_formula_sum            'C64 H64 N6 O30 Zn5'
_chemical_formula_weight         1724.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.942(3)
_cell_length_b                   24.942(3)
_cell_length_c                   24.942(3)
_cell_measurement_temperature    100(2)
_cell_volume                     15517(3)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.74999
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            119407
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.8665
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedral
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0046(6)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         6354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0709
_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^)+(0.1636P)^2^+1.1104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                4496
_reflns_number_total             6354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500116f_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               4510357