Rational design and synthesis of an amino-functionalized hydrogen-bonded network with an ACO zeolite-like topology for gas storage
Guo, Xiao-Qing; Wang, Miao; Meng, Fei; Tang, Yan-Feng; Tian, Shu; Yang, Hua-Ling; Jiang, Guo-Qing; Zhu, Jin-Li; CrystEngComm 18 (2016) 5616–; doi:10.1039/C6CE01164K

data_7225699
_publ_section_title
;
 Rational design and synthesis of an amino-functionalized hydrogen-bonded
 network with an ACO zeolite-like topology for gas storage
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5616
_journal_paper_doi               10.1039/C6CE01164K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C60 H24 In8 N36 O48, H1.92 O, 6(H2 O)'
_chemical_formula_sum            'C60 H37.92 In8 N36 O55'
_chemical_formula_weight         3061.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-23 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.1682(2)
_cell_length_b                   20.1682(2)
_cell_length_c                   20.1682(2)
_cell_measurement_reflns_used    198262
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.43
_cell_volume                     8203.54(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0065
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            198262
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             2963.8
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.675
_refine_diff_density_min         -3.675
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1720
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.439
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0912
_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          0.2921
_refine_ls_wR_factor_ref         0.3045
_reflns_number_gt                1394
_reflns_number_total             1720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01164k2.cif
_cod_data_source_block           jj_sq_d
_cod_depositor_comments          'Adding full bibliography for 7225699.cif.'
_cod_original_cell_volume        8203.5(2)
_cod_original_sg_symbol_Hall     '-P 4n 2 3 '
_cod_original_sg_symbol_H-M      'P m -3 n  '
_cod_database_code               7225699