Unveil the Relative Stability and Proton Binding of Non-Classical Wells-Dawson Isomers of [(NaF6)W18O54(OH)2]7‒ and [(SbO6)W18O54(OH)2]9‒: A DFT Study
Zhang, Fuqiang; Gao, Jin-Ping; Yan, Li-Kai; Guan, Wei; Yao, Ru-Xin; Zhang, Xian-Ming; Dalton Trans.  (2017) –; doi:10.1039/C7DT03200E

data_7044580
_publ_section_title
;
 Unveil the Relative Stability and Proton Binding of Non-Classical
 Wells-Dawson Isomers of [(NaF6)W18O54(OH)2]7-- and
 [(SbO6)W18O54(OH)2]9--: A DFT Study
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03200E
_journal_year                    2017
_chemical_formula_moiety         'H I0.5 O31 W9, 6(H2 O)'
_chemical_formula_sum            'H13 I0.5 O37 W9'
_chemical_formula_weight         2323.20
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2016-10-30
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Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
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_cell_angle_alpha                90
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_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   37.307(2)
_cell_length_b                   37.307(2)
_cell_length_c                   13.0641(7)
_cell_measurement_reflns_used    4514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9688
_cell_measurement_theta_min      2.7509
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0710
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -48.00   43.00   1.0000   42.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1148  -77.0000  -60.0000 91

  2 omega   -3.00   23.00   1.0000   42.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5836  -99.0000 -180.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0088901000
_diffrn_orient_matrix_UB_12      -0.0129084000
_diffrn_orient_matrix_UB_13      0.0029447000
_diffrn_orient_matrix_UB_21      0.0199992000
_diffrn_orient_matrix_UB_22      0.0177540000
_diffrn_orient_matrix_UB_23      0.0027181000
_diffrn_orient_matrix_UB_31      -0.0014911000
_diffrn_orient_matrix_UB_32      -0.0001465000
_diffrn_orient_matrix_UB_33      0.0541750000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11631
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         2.756
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    30.003
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    4.410
_exptl_crystal_description
;
;
_exptl_crystal_F_000             18027
_refine_diff_density_max         8.650
_refine_diff_density_min         -4.673
_refine_diff_density_rms         0.653
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          3.213
_refine_ls_shift/su_mean         0.070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+3629.3921P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5232
_reflns_number_total             7155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03200e2.cif
_cod_data_source_block           a2iw18-2013,3-1
_cod_original_cell_volume        15746.8(19)
_cod_original_formula_sum        'H13 I0.50 O37 W9'
_cod_database_code               7044580
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5W(H5WA,H5WB), O1W(H1WA,H1WB), O3W(H3WA,H3WB), O6W(H6WA,H6WB), O4W(H4WA,
 H4WB), O2W(H2WA,H2WB)
;
_olex2_submission_special_instructions 'No special instructions were received'