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_4510358
_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         '[H2N(CH3)2]2[Zn2(dhbdc)3(dabco)]'
_chemical_formula_sum            'C34 H40 N4 O18 Zn2'
_chemical_formula_weight         923.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   18.018(3)
_cell_length_b                   18.018(3)
_cell_length_c                   20.174(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5672.0(17)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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     0.80000
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41294
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.8321
_exptl_absorpt_correction_T_min  0.7628
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal block'
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.703
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.703
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.1121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2969
_refine_ls_wR_factor_ref         0.3192
_reflns_number_gt                1650
_reflns_number_total             3922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500116f_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        5672.3(16)
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               4510358