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_4330512
_publ_contact_author_name
;
;
_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            'C78 H83 Cu3 N3 O21 Si'
_chemical_formula_weight         1007.35
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_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_date             2012-05-22
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   43.5971(9)
_cell_length_b                   43.5971(9)
_cell_length_c                   43.5971(9)
_cell_measurement_reflns_used    7303
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.1385
_cell_measurement_theta_min      2.2885
_cell_volume                     82865(3)
_computing_cell_refinement       7303
_computing_data_collection       2.2885
_computing_data_reduction        17.1385
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BrukerAXS area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            63165
_diffrn_reflns_theta_full        17.20
_diffrn_reflns_theta_max         17.20
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.9437
_exptl_absorpt_correction_T_min  0.9259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.646
_exptl_crystal_description       prism
_exptl_crystal_F_000             16288
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
A. L. Spek, J. Appl. Crystallogr., 2003, 36, 7-13.

;
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1300
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0878P)^2^+1134.8662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                1222
_reflns_number_total             1300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3015207_si_002_1.cif
_cod_data_source_block           SDU-6
_cod_original_formula_sum        C78H83Cu3O21SiN3
_cod_database_code               4330512