Synthesis of Phase-Pure Interpenetrated MOF-5 and Its Gas Sorption Properties
Hyunuk Kim; Sunirban Das; Min Gyu Kim; Danil N. Dybtsev; Yonghwi Kim; Kimoon Kim; Inorganic Chemistry 50 (2011) 3691–3696; doi:10.1021/ic200054b

data_4324900
_publ_section_title
;
 Synthesis of Phase-Pure Interpenetrated MOF-5 and Its Gas Sorption
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3691
_journal_page_last               3696
_journal_paper_doi               10.1021/ic200054b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C24.99 H15.06 N0.33 O13.705 Zn4'
_chemical_formula_weight         800.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            12
_cell_length_a                   18.388(3)
_cell_length_b                   18.388(3)
_cell_length_c                   43.916(9)
_cell_measurement_reflns_used    4076
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.72
_cell_volume                     12859(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  'Diamond 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            10957
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.255
_exptl_absorpt_correction_T_max  0.4832
_exptl_absorpt_correction_T_min  0.4832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       cubic
_exptl_crystal_F_000             4790
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.159
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.00074(14)
_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   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4076
_refine_ls_number_restraints     409
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0880
_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^)+(0.1589P)^2^+184.6523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2691
_refine_ls_wR_factor_ref         0.2702
_reflns_number_gt                3941
_reflns_number_total             4076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200054b_si_002.cif
_cod_data_source_block           r-3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4324900