Synthesis, Detailed Characterization, and Theoretical Understanding of Mononuclear Chromium(III)-Containing Polyoxotungstates [Cr(III)(HX(V)W7O28)2](13-) (X = P, As) with Exceptionally Large Magnetic Anisotropy.
Liu, Wenjing; Christian, Jonathan H.; Al-Oweini, Rami; Bassil, Bassem S.; van Tol, Johan; Atanasov, Mihail; Neese, Frank; Dalal, Naresh S.; Kortz, Ulrich; Inorganic chemistry 53 (2014) 9274–9283; doi:10.1021/ic501385r

data_4340850
_publ_section_title
;
 Synthesis, Detailed Characterization, and Theoretical Understanding of
 Mononuclear Chromium(III)-Containing Polyoxotungstates
 [Cr(III)(HX(V)W7O28)2](13-) (X = P, As) with Exceptionally Large Magnetic
 Anisotropy.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9274
_journal_page_last               9283
_journal_paper_doi               10.1021/ic501385r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Cr H96 Na13 O103 P2 W14'
_chemical_formula_weight         4731.47
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_cell_length_b                   10.9461(3)
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_cell_measurement_theta_min      3.22
_cell_volume                     2160.17(11)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_exptl_absorpt_correction_type   multi-scan
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501385r_si_001.cif
_cod_data_source_block           try
_cod_depositor_comments
'Adding full bibliography for 4340850--4340851.cif.'
_cod_database_code               4340850
_shelx_estimated_absorpt_t_min   0.116
_shelx_estimated_absorpt_t_max   0.703
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