Dual-Functionalized Metal-Organic Frameworks Constructed from Hexatopic Ligand for Selective CO2 Adsorption.
Zhang, Shi-Yuan; Zhang, Xiaoping; Li, Huimin; Niu, Zheng; Shi, Wei; Cheng, Peng; Inorganic chemistry 54 (2015) 2310–; doi:10.1021/ic502921j

data_4342458
_publ_section_title
;
 Dual-Functionalized Metal-Organic Frameworks Constructed from Hexatopic
 Ligand for Selective CO2 Adsorption.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2310
_journal_paper_doi               10.1021/ic502921j
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C46.5 H66.5 Cu6 N7.5 O44.5 '
_chemical_formula_sum            'C46.5 H66.5 Cu6 N7.5 O44.5'
_chemical_formula_weight         1823.83
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_date             2014-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.027(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.303(3)
_cell_length_b                   16.8527(8)
_cell_length_c                   26.7132(17)
_cell_measurement_temperature    293(2)
_cell_volume                     12740.8(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH-1997 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23797
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.40
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.8530
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5744
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.966
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         11215
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0681
_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^)+(0.1193P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1780
_reflns_number_gt                7228
_reflns_number_total             11215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502921j_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4342457--4342458.cif.'
_cod_original_formula_sum        'C46.5 H66.5 Cu6 N7.5 O44.5 '
_cod_database_code               4342458
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O34) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O30)
\\sim Ueq, Uanis(O25) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C18) = Uanis(O10) = Uanis(O9)
Uanis(O34) = Uanis(O28) = Uanis(O15) = Uanis(O33)
Uanis(O30) = Uanis(O29)
3.a Riding coordinates:
 O25(H25A,H25B), O26(H26A,H26B), O27(H27A,H27B), O28(H28A,H28B), O29(H29A,
 H29B), O30(H30A,H30B), O31(H31A,H31B), O34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14), C21(H21), C23(H23), C30(H30), C32(H32)
;
_olex2_submission_special_instructions 'No special instructions were received'