Monodisperse Metal-Organic Framework Nanospheres with Encapsulated Core-Shell Nanoparticles Pt/Au@Pd@{Co<sub>2</sub>(oba)<sub>4</sub>(3-bpdh)<sub>2</sub>}4H<sub>2</sub>O for the Highly Selective Conversion of CO<sub>2</sub> to CO.
Zhao, Xi; Xu, Haitao; Wang, XiaoXiao; Zheng, Zhizhong; Xu, Zhenliang; Ge, Jianping; ACS applied materials & interfaces 10 (2018) 15096–15103; doi:10.1021/acsami.8b03561

data_4515346
_publ_section_title
;
 Monodisperse Metal-Organic Framework Nanospheres with Encapsulated
 Core-Shell Nanoparticles
 Pt/Au@Pd@{Co<sub>2</sub>(oba)<sub>4</sub>(3-bpdh)<sub>2</sub>}4H<sub>2</sub>O
 for the Highly Selective Conversion of CO<sub>2</sub> to CO.
;
_journal_issue                   17
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              15096
_journal_page_last               15103
_journal_paper_doi               10.1021/acsami.8b03561
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C21 H19 Co N2 O7'
_chemical_formula_weight         470.31
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.853(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.494(18)
_cell_length_b                   10.310(18)
_cell_length_c                   22.35(4)
_cell_measurement_reflns_used    5139
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.19
_cell_volume                     2415(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11666
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.8958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0551
_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^)+(0.1109P)^2^+1.7164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                3646
_reflns_number_total             4264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b03561_si_002.cif
_cod_data_source_block           160321c_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4515346