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_4342457
_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         'C48 H66 Cu6 N8 O43'
_chemical_formula_sum            'C48 H66 Cu6 N8 O43'
_chemical_formula_weight         1824.34
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-17
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.348(2)
_cell_length_b                   21.1104(19)
_cell_length_c                   19.8221(19)
_cell_measurement_temperature    293(2)
_cell_volume                     8096.2(14)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            20105
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.642
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_platon_squeeze_details
;
;
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                4335
_reflns_number_total             7332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502921j_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4342457--4342458.cif.'
_cod_database_code               4342457
_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, All O(H,H,H) groups
2. Restrained distances
 H14A-O14A
 0.85 with sigma of 0.02
 H14A_$1-H14A
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O14A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Riding coordinates:
 O13(H13A,H13B), O15(H15A,H15B), O17(H17A,H17B), O14(H14A)
4.b Rotating group:
 O14(H14B,H14C)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'