Photocatalytic and Ferric Ion Sensing Properties of a New Three-Dimensional Metal-Organic Framework Based on Cuboctahedral Secondary Building Units.
Ding, Qiongjie; Pan, Ying; Luo, Yingmei; Zhou, Mi; Guan, Yucheng; Li, Baohong; Trivedi, Manoj; Kumar, Abhinav; Liu, Jianqiang; ACS omega 4 (2019) 10775–10783; doi:10.1021/acsomega.9b01008

data_4515144
_publ_section_title
;
 Photocatalytic and Ferric Ion Sensing Properties of a New
 Three-Dimensional Metal-Organic Framework Based on Cuboctahedral
 Secondary Building Units.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              10775
_journal_page_last               10783
_journal_paper_doi               10.1021/acsomega.9b01008
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C66 H32 O25 Zn7'
_chemical_formula_weight         1682.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                87.335(4)
_cell_angle_beta                 72.611(5)
_cell_angle_gamma                70.314(5)
_cell_formula_units_Z            2
_cell_length_a                   12.9324(7)
_cell_length_b                   17.7182(10)
_cell_length_c                   20.6303(10)
_cell_measurement_reflns_used    5687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.10
_cell_volume                     4239.8(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       APEX
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23619
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.708
_diffrn_reflns_theta_min         2.248
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.68
_exptl_transmission_factor_min   0.02
_refine_diff_density_max         1.717
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         23619
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0616
_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^)+(0.1244P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18991
_reflns_number_total             23619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b01008_si_002.cif
_cod_data_source_block           Zn7_a_sq
_cod_database_code               4515144
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              38751
_shelx_hkl_checksum              72603
_shelx_fab_checksum              80740