Site-Directed Synthesis of Cobalt Oxide Clusters in a Metal-Organic Framework.
Peters, Aaron W.; Otake, Kenichi; Platero-Prats, Ana E; Li, Zhanyong; DeStefano, Matthew R.; Chapman, Karena W.; Farha, Omar K.; Hupp, Joseph T.; ACS applied materials & interfaces 10 (2018) 15073–15078; doi:10.1021/acsami.8b02825

data_4515341
_publ_section_title
;
 Site-Directed Synthesis of Cobalt Oxide Clusters in a Metal-Organic
 Framework.
;
_journal_issue                   17
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              15073
_journal_page_last               15078
_journal_paper_doi               10.1021/acsami.8b02825
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C100 O38 Zr6'
_chemical_formula_sum            'C100 O38 Zr6'
_chemical_formula_weight         2356.32
_chemical_name_systematic        NU1000-NDC
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-10-17 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   38.926(3)
_cell_length_b                   38.926(3)
_cell_length_c                   16.8351(16)
_cell_measurement_reflns_used    3378
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.03
_cell_measurement_theta_min      4.35
_cell_volume                     22092(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1996
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            43388
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        58.017
_diffrn_reflns_theta_max         58.017
_diffrn_reflns_theta_min         3.711
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.204
_refine_diff_density_min         -6.924
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         5758
_refine_ls_number_restraints     351
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.1246
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3267
_refine_ls_wR_factor_ref         0.3424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4254
_reflns_number_total             5758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b02825_si_002.cif
_cod_data_source_block           NU1000-NDC
_cod_original_cell_volume        22091(4)
_cod_database_code               4515341
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              42052
_shelx_hkl_checksum              64228
_shelx_fab_checksum              90293