Water induced spin-crossover behaviour and magneto-structural correlation in octacyanotungstate(iv)-based iron(ii) complexes.
Wei, Rong-Min; Kong, Ming; Cao, Fan; Li, Jing; Pu, Tian-Cheng; Yang, Li; Zhang, Xiu-Ling; Song, You; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18643–18652; doi:10.1039/c6dt03421g

data_7041022
_publ_section_title
;
 Water induced spin-crossover behaviour and magneto-structural correlation
 in octacyanotungstate(iv)-based iron(ii) complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18643
_journal_page_last               18652
_journal_paper_doi               10.1039/c6dt03421g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C56 H64 Fe2 N16 O12 W'
_chemical_formula_sum            'C56 H64 Fe2 N16 O12 W'
_chemical_formula_weight         1448.74
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_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-09 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.6
_cell_measurement_theta_min      2.21
_cell_volume                     41071(6)
_computing_cell_refinement       'Bruker SMART'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_number            162599
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0973P)^2^+673.0773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2490
_reflns_number_total             3939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03421g2.cif
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'Adding full bibliography for 7041017--7041023.cif.'
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