Gas Storage in a Partially Fluorinated Highly Stable Three-Dimensional Porous Metal-Organic Framework
Atanu Santra; Irena Senkovska; Stefan Kaskel; Parimal K. Bharadwaj; Inorganic Chemistry 52 (2013) 7358–7366; doi:10.1021/ic302645r

data_4335311
_publ_section_title
;
 Gas Storage in a Partially Fluorinated Highly Stable Three-Dimensional
 Porous Metal-Organic Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7358
_journal_page_last               7366
_journal_paper_doi               10.1021/ic302645r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C53 H22 F18 N O14 Zn4'
_chemical_formula_sum            'C53 H22 F18 N O14 Zn4'
_chemical_formula_weight         1500.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.439(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   22.530(5)
_cell_length_b                   25.597(5)
_cell_length_c                   34.009(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.51
_cell_volume                     18712(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1368
_diffrn_reflns_av_sigmaI/netI    0.1606
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            47086
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       Block
_exptl_crystal_F_000             5928
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         16420
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0889
_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^)+(0.1234P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2352
_reflns_number_gt                8653
_reflns_number_total             16420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302645r_si_002.cif
_cod_data_source_block           17mara
_cod_database_code               4335311