Comparison of the Effect of Functional Groups on Gas-Uptake Capacities by Fixing the Volumes of Cages A and B and Modifying the Inner Wall of Cage C in rht-Type MOFs
XiaoLiang Zhao; Di Sun; Shuai Yuan; Shengyu Feng; Rong Cao; Daqiang Yuan; Suna Wang; Jianmin Dou; Daofeng Sun; Inorganic Chemistry 51 (2012) 10350–10355; doi:10.1021/ic3015207

data_4330514
_publ_section_title
;
 Comparison of the Effect of Functional Groups on Gas-Uptake Capacities by
 Fixing the Volumes of Cages A and B and Modifying the Inner Wall of Cage
 C in rht-Type MOFs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10350
_journal_page_last               10355
_journal_paper_doi               10.1021/ic3015207
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C46 H21 Cu3 O15 Si'
_chemical_formula_weight         1032.34
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 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                90.00
_cell_formula_units_Z            32
_cell_length_a                   43.5592(7)
_cell_length_b                   43.5592(7)
_cell_length_c                   43.5592(7)
_cell_measurement_reflns_used    4821
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      61.2703
_cell_measurement_theta_min      3.3623
_cell_volume                     82649(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44321
_diffrn_reflns_theta_full        61.35
_diffrn_reflns_theta_max         61.35
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.8897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.664
_exptl_crystal_description       prism
_exptl_crystal_F_000             16576
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.584
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.578
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.1041
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3684
_refine_ls_wR_factor_ref         0.3786
_reflns_number_gt                2600
_reflns_number_total             3132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3015207_si_002_3.cif
_cod_data_source_block           SDU-8
_cod_database_code               4330514