Facile Incorporation of Au Nanoparticles into an Unusual Twofold Entangled Zn(II)-MOF with Nanocages for Highly Efficient CO<sub>2</sub> Fixation under Mild Conditions.
Wu, Yun-Long; Yang, Guo-Ping; Cheng, Shan; Qian, Jinjie; Fan, Daidi; Wang, Yao-Yu; ACS applied materials & interfaces 11 (2019) 47437–47445; doi:10.1021/acsami.9b17348

data_4517298
_publ_section_title
;
 Facile Incorporation of Au Nanoparticles into an Unusual Twofold
 Entangled Zn(II)-MOF with Nanocages for Highly Efficient CO<sub>2</sub>
 Fixation under Mild Conditions.
;
_journal_issue                   50
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              47437
_journal_page_last               47445
_journal_paper_doi               10.1021/acsami.9b17348
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C126 H60 N6 O55 Zn14'
_chemical_formula_sum            'C126 H60 N6 O55 Zn14'
_chemical_formula_weight         3453.26
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-11-09
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   34.4562(7)
_cell_length_b                   34.4562(7)
_cell_length_c                   38.7960(5)
_cell_measurement_reflns_used    5140
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.19
_cell_measurement_theta_min      2.50
_cell_volume                     39888.9(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            65184
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         0.861
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       block
_exptl_crystal_F_000             15460
_refine_diff_density_max         1.822
_refine_diff_density_min         -2.733
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3135
_refine_ls_wR_factor_ref         0.3435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5318
_reflns_number_total             7963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b17348_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        39888.9(17)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4517298
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O17-Zn7
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C40, C34, C33, C38, N2, C39, C27, C25, C26, C29, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, Zn7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H14(0.5) C36(0.5) H36(0.5) O15(0.5) O16(0.5) O17(0.25) H17A(0.25)
 H17B(0.25) N2(0.5) C38(0.5) Zn6(0.25) Zn7(0.25) O19(0.5) O18(0.5)
6.a Riding coordinates:
 O13(H13), O14(H14), C36(H36), C35(H35), O17(H17A,H17B)
6.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C17(H17), C19(H19), C20(H20), C25(H25), C14(H14A), C7(H7), C5(H5),
 C4(H4), C15(H15), C16(H16), C28(H28), C24(H24), C37(H37)
;
_shelx_res_checksum              43851
_shelx_hkl_checksum              27537
_shelx_fab_checksum              95410
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'