The Polar [WO2F4]2- Anion in the Solid State
Kevin R. Heier; Alexander J. Norquist; P. Shiv Halasyamani; Angel Duarte; Charlotte L. Stern; Kenneth R. Poeppelmeier; Inorganic Chemistry 38 (1999) 762–767; doi:10.1021/ic980863h

data_4321800
_publ_contact_author_address
;
Dept. of Chemistry 
Northwestern University
Evanston, IL 60208-3113
;
_publ_contact_author_name        ' Poeppelmeier, Kenneth R.'
_publ_section_title
;
 The Polar [WO2F4]2- Anion in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              762
_journal_page_last               767
_journal_paper_doi               10.1021/ic980863h
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'hydro(solvo)thermal synthesis'
_chemical_formula_moiety         'C12 H14 Cu F4 N6 O3 W'
_chemical_formula_sum            'C12 H14 Cu F4 N6 O3 W'
_chemical_formula_weight         613.67
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90.0
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_cell_length_c                   16.565(3)
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_computing_cell_refinement       'MSC/AFC Diffractometer Control'
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_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
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_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-2\q
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_diffrn_radiation_detector       'scintillation counter'
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_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1620
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.00
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_diffrn_standards_decay_%        0.63
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_exptl_crystal_description       cube
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_refine_diff_density_max         1.29
_refine_diff_density_min         -1.46
_refine_ls_extinction_coef       0.00000136(4)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   3.145
_refine_ls_goodness_of_fit_ref   3.150
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
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_refine_ls_R_factor_all          0.0381
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_refine_ls_shift/su_max          0.4100
_refine_ls_shift/su_mean         0.0627
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0430
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                500
_reflns_number_total             1620
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic980863h_3.cif
_cod_data_source_block           '_S86D-CuWpyzPhase1'
_cod_depositor_comments
;
Moving '_atom_site_refinement_flags' tag from the 7th loop position to 
the 9th loop position in 'atom_site' loop in accordance to data.

Antanas Vaitkus,
2015-03-25
;
_cod_original_cell_volume        1573.1(3)
_cod_database_code               4321800