Engineering a polyoxometalate-based metal organic framework with more exposed active edge sites of Ag for visible light-driven selective oxidation of cis-cyclooctene
Lin, Xiaoling; Zhang, Mengling; Zhu, Mengmeng; Huang, Hui; Shi, Chunfeng; Liu, Yang; Kang, Zhenhui; Inorganic Chemistry Frontiers 5 (2018) 2493–; doi:10.1039/C8QI00648B

data_4349876
_publ_section_title
;
 Engineering a polyoxometalate-based metal organic framework with more
 exposed active edge sites of Ag for visible light-driven selective
 oxidation of cis-cyclooctene
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2493
_journal_paper_doi               10.1039/C8QI00648B
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C6 H12 Ag8 N16 O48 P S4 W12'
_chemical_formula_sum            'C6 H12 Ag8 N16 O48 P S4 W12'
_chemical_formula_weight         4304.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-21 deposited with the CCDC.
2018-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.967(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0330(19)
_cell_length_b                   22.665(3)
_cell_length_c                   11.9449(16)
_cell_measurement_reflns_used    7271
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.577
_cell_measurement_theta_min      2.33
_cell_volume                     3144.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2016 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0461
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20204
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_min         2.113
_exptl_absorpt_coefficient_mu    24.534
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.546
_exptl_crystal_description       block
_exptl_crystal_F_000             3774
_exptl_crystal_size_max          0.026
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.023
_refine_diff_density_max         3.019
_refine_diff_density_min         -4.619
_refine_diff_density_rms         0.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.630
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7233
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.628
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.2391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5744
_reflns_number_total             7233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi00648b2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349876
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.534
_shelx_estimated_absorpt_t_max   0.555
_shelx_res_checksum              49487
_shelx_hkl_checksum              28613