Microporous Metal‒Organic Framework with Lantern-like Dodecanuclear Metal Coordination Cages as Nodes for Selective Adsorption of C2/C1Mixtures and Sensing of Nitrobenzene
Chen, Yuan; Li, Ziyin; Liu, Qing; Shen, Yangcan; Wu, Xiuzhen; Xu, Dandan; Ma, Xiuling; Wang, Lihua; Chen, Qian-Huo; Zhang, Zhangjing; Xiang, Shengchang; Crystal Growth & Design 15 (2015) 3847–; doi:10.1021/acs.cgd.5b00473

data_4513434
_publ_section_title
;
 Microporous Metal--Organic Framework with Lantern-like Dodecanuclear
 Metal Coordination Cages as Nodes for Selective Adsorption of
 C2/C1Mixtures and Sensing of Nitrobenzene
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3847
_journal_paper_doi               10.1021/acs.cgd.5b00473
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '0.13(C352 H208 Cd48 N96 O168)'
_chemical_formula_sum            'C44 H26 Cd6 N12 O21'
_chemical_formula_weight         1733.17
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-04-02
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7471(5)
_cell_length_b                   26.2764(6)
_cell_length_c                   36.8943(5)
_cell_measurement_temperature    99.99(10)
_cell_volume                     20113.3(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.99(10)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_laue_measured_fraction_full 0.987
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            31831
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         2.966
_exptl_absorpt_coefficient_mu    10.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       plate
_exptl_crystal_F_000             6640
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         9143
_refine_ls_number_restraints     301
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+51.6816P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7291
_reflns_number_total             9143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00473_si_002.cif
_cod_data_source_block           FJU-12
_cod_depositor_comments          'Adding full bibliography for 4513434.cif.'
_cod_database_code               4513434
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cd4-O11
 2.3 with sigma of 0.02
3. Rigid bond restraints
 O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O6 \\sim C16 \\sim O7 \\sim C17 \\sim C18 \\sim C18 \\sim C17 \\sim C19 \\sim
C19 \\sim C16 \\sim O7 \\sim O6: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O11: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O11: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O11: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Others
 Sof(O12)=0.5*(1-FVAR(2))
 Sof(O11)=0.5*FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C2(H2), C3(H3), C11(H11), C10(H10), C23(H23), C22(H22),
 C18(H18), C15(H15), C14(H14), C4(H4), C19(H19)
;
_shelx_res_checksum              42150
_shelx_hkl_checksum              30216
_shelx_fab_checksum              49046
_olex2_submission_special_instructions 'No special instructions were received'