Hetero-metallic Active Sites Coupled with Strong Reductive Polyoxometalate for Selectively Photocatalytic CO2-to-CH4 Conversion in Water
Su, Zhong-Min; Xie, Shuai-Lei; Liu, Jiang; Dong, Long-Zhang; Li, Shun-Li; Lan, Ya-Qian; Chemical Science  (2018) –; doi:10.1039/C8SC03471K

data_1549999
_publ_section_title
;
 Hetero-metallic Active Sites Coupled with Strong Reductive
 Polyoxometalate for Selectively Photocatalytic CO2-to-CH4 Conversion in
 Water
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC03471K
_journal_year                    2018
_chemical_formula_moiety         '0.5(K32 Mn80 Mo192 Na16 O1088 P136), 16(O)'
_chemical_formula_sum            'K16 Mn40 Mo96 Na8 O560 P68'
_chemical_formula_weight         23283.32
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-07-16 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.4698(12)
_cell_length_b                   27.4698(12)
_cell_length_c                   39.881(3)
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.659
_cell_measurement_theta_min      2.257
_cell_volume                     30094(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300.27
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CMOS-PHOTON100
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            91557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.703
_diffrn_reflns_theta_min         2.928
_exptl_absorpt_coefficient_mu    3.141
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.'
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_description       plate
_exptl_crystal_F_000             21848
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.247
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+1071.1046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5413
_reflns_number_total             7150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03471k2.cif
_cod_data_source_block           NENU_605
_cod_original_cell_volume        30093(4)
_cod_database_code               1549999
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
;
_shelx_res_checksum              44362
_shelx_fab_checksum              14122
_olex2_submission_special_instructions 'No special instructions were received'