Channel Partition into Nanoscale Polyhedral Cages of a Triple-Self-Interpenetrated Metal-Organic Framework with High CO2 Uptake.
Chen, Shuang-Qiu; Zhai, Quan-Guo; Li, Shu-Ni; Jiang, Yu-Cheng; Hu, Man-Cheng; Inorganic chemistry 54 (2015) 10–12; doi:10.1021/ic502254c

data_4341939
_publ_section_title
;
 Channel Partition into Nanoscale Polyhedral Cages of a
 Triple-Self-Interpenetrated Metal-Organic Framework with High CO2 Uptake.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10
_journal_page_last               12
_journal_paper_doi               10.1021/ic502254c
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C165 H93 O48 S2 Zn12'
_chemical_formula_weight         3692.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           155
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :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            3
_cell_length_a                   29.5723(10)
_cell_length_b                   29.5723(10)
_cell_length_c                   34.1452(13)
_cell_measurement_reflns_used    7576
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.89
_cell_measurement_theta_min      2.19
_cell_volume                     25860.1(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Gemini E'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Gemini E'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            43902
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         0.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5576
_platon_squeeze_details
;
;
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         7473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0418P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                4811
_reflns_number_total             7473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502254c_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341939.cif.
;
_cod_original_sg_symbol_H-M      R32
_cod_database_code               4341939