Three new high-nuclear transition-metal-substituted heteropolytungstates: syntheses, crystal structures, magnetic studies and NLO properties.
Luo, Xi-Ming; Chen, Lu; Dong, Ya-Yu; Li, Jing; Cui, Chen-Hui; Cao, Jia-Peng; Xu, Yan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9504–9511; doi:10.1039/c8dt01613e

data_7046834
_publ_section_title
;
 Three new high-nuclear transition-metal-substituted heteropolytungstates:
 syntheses, crystal structures, magnetic studies and NLO properties.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9504
_journal_page_last               9511
_journal_paper_doi               10.1039/c8dt01613e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'H68 Ni12 O104 Si2 W18'
_chemical_formula_weight         5802.54
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-18 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_max      25.16
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_cell_volume                     4580.7(17)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
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_computing_molecular_graphics    SHELXTL
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_refine_ls_extinction_coef       0.000051(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0701P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5026
_reflns_number_total             8055
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7046833--7046835.cif.'
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