An Unprecedented Fully Reduced {MoV60} Polyoxometalate: From All-Inorganic Molecular Light-Absorber Model to Improved Photoelectronic Performance
Li, xuexin; Ji, Tuo; Gao, Jun-Yang; Chen, Wei-Chao; Yuan, Ye; Sha, Haoyan; Faller, Roland; Shan, Guo-Gang; Shao, Kui-Zhan; Wang, Xinlong; Su, Zhong-Min; Chemical Science  (2022) –; doi:10.1039/D1SC06779F

data_1566706
_publ_section_title
;
 An Unprecedented Fully Reduced {MoV60} Polyoxometalate: From
 All-Inorganic Molecular Light-Absorber Model to Improved Photoelectronic
 Performance
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06779F
_journal_year                    2022
_chemical_formula_moiety         'H28 Mo60 Na8 O168, 15(H2O), 4(H2O)'
_chemical_formula_sum            'H66 Mo60 Na8 O187'
_chemical_formula_weight         8998.84
_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 :2'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-10-21 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.5571(4)
_cell_length_b                   23.5571(4)
_cell_length_c                   61.035(2)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.122
_cell_measurement_theta_min      0.097
_cell_volume                     33870.6(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            68939
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        63.824
_diffrn_reflns_theta_max         63.824
_diffrn_reflns_theta_min         4.023
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    36.421
_exptl_absorpt_correction_T_max  0.101
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             33360
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.696
_refine_diff_density_min         -4.087
_refine_diff_density_rms         0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         6942
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0923P)^2^+2799.3625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6302
_reflns_number_total             6942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06779f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        33870.5(17)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               1566706
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.263
_shelx_estimated_absorpt_t_min   0.122
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O24)
\\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O43) \\sim Ueq, Uanis(Na2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Na3) \\sim Ueq, Uanis(O48) \\sim Ueq, Uanis(O46) \\sim Ueq, Uanis(O47)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O44) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O49) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O50) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Mo16) \\sim Ueq, Uanis(Mo4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Mo17) \\sim Ueq, Uanis(Mo1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Mo18) \\sim Ueq, Uanis(Mo7) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
2. Others
 Fixed Sof: Mo1(0.9) Mo4(0.9) Mo7(0.9) Na2(0.5) O43(0.75) O44(0.5) Na3(0.5)
 O46(0.5) O47(0.75) O48(0.5) O49(0.5) O50(0.25) Mo16(0.1) Mo17(0.1) Mo18(0.1)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              13844
_shelx_hkl_checksum              99817
_shelx_fab_checksum              42332
_olex2_submission_special_instructions 'No special instructions were received'