Assembly of Four Kinds of Cages into Porous Metal‒Organic Framework for Selective Sorption of Light Hydrocarbons
Wang, Fei; Fu, Hong-Ru; Hou, Duan-Chuan; Zhang, Jian; Crystal Growth & Design 14 (2014) 6467–; doi:10.1021/cg5013318

data_4512274
_publ_section_title
;
 Assembly of Four Kinds of Cages into Porous Metal--Organic Framework for
 Selective Sorption of Light Hydrocarbons
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6467
_journal_paper_doi               10.1021/cg5013318
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C40 H22 N4 O20 Zn6'
_chemical_formula_sum            'C40 H22 N4 O20 Zn6'
_chemical_formula_weight         1270.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -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            24
_cell_length_a                   35.1544(3)
_cell_length_b                   35.1544(3)
_cell_length_c                   35.1544(3)
_cell_measurement_reflns_used    4554
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1414
_cell_measurement_theta_min      2.4531
_cell_volume                     43444.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            18694
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  0.8244
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             15120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6723
_refine_ls_number_restraints     370
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0993P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                4482
_reflns_number_total             6723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5013318_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 4512274.cif.'
_cod_original_sg_symbol_H-M      Im-3
_cod_database_code               4512274