Probing Frontier Orbital Energies of {Co<sub>9</sub>(P<sub>2</sub>W<sub>15</sub>)<sub>3</sub>} Polyoxometalate Clusters at Molecule-Metal and Molecule-Water Interfaces.
Yi, Xiaofeng; Izarova, Natalya V.; Stuckart, Maria; Guérin, David; Thomas, Louis; Lenfant, Stéphane; Vuillaume, Dominique; van Leusen, Jan; Duchoň, Tomáš; Nemšák, Slavomír; Bourone, Svenja D. M.; Schmitz, Sebastian; Kögerler, Paul; Journal of the American Chemical Society 139 (2017) 14501–14510; doi:10.1021/jacs.7b07034

data_4131582
_publ_section_title
;
 Probing Frontier Orbital Energies of
 {Co<sub>9</sub>(P<sub>2</sub>W<sub>15</sub>)<sub>3</sub>} Polyoxometalate
 Clusters at Molecule-Metal and Molecule-Water Interfaces.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14501
_journal_page_last               14510
_journal_paper_doi               10.1021/jacs.7b07034
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C12 H199 As2 Co9 N2 Na25 O269 P6 W45'
_chemical_formula_weight         14390.76
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.9672(10)
_cell_angle_beta                 87.8161(10)
_cell_angle_gamma                76.5409(12)
_cell_formula_units_Z            2
_cell_length_a                   14.22616(19)
_cell_length_b                   24.8597(4)
_cell_length_c                   37.9388(4)
_cell_measurement_reflns_used    76125
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      29.3410
_cell_measurement_theta_min      2.8750
_cell_volume                     12920.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector_area_resol_mean 10.4623
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            248406
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    20.958
_exptl_absorpt_correction_T_max  0.2120
_exptl_absorpt_correction_T_min  0.0159
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    3.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pink
_exptl_crystal_F_000             12882
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         4.614
_refine_diff_density_min         -4.239
_refine_diff_density_rms         0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2189
_refine_ls_number_reflns         48866
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+1420.2892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                41474
_reflns_number_total             48866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b07034_si_003.cif
_cod_data_source_block           Na-2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4131582