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_4321799
_publ_contact_author_address
;
Dept. of Chemistry 
Northwestern University
Evanston, IL 60208-3113
;
_publ_contact_author_name        ' Poeppelmeier, Kenneth R.'
_publ_section_title
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 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         'C30 H32 Cu F8 N6 O4 W2'
_chemical_formula_sum            'C30 H32 Cu F8 N6 O4 W2'
_chemical_formula_weight         1123.85
_space_group_IT_number           98
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      98
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.339(2)
_cell_length_b                   11.339(2)
_cell_length_c                   30.489(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      11.7
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_cell_volume                     3920.1(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et. al. 1993)'
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-\q
_diffrn_orient_matrix_UB_11      -0.08270
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_diffrn_orient_matrix_UB_22      -0.08088
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_diffrn_orient_matrix_UB_33      0.03130
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        -1.78
_diffrn_standards_interval_count 90
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_exptl_crystal_density_method    'flotation pycometry'
_exptl_crystal_description       many
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_refine_diff_density_max         1.27
_refine_diff_density_min         -1.17
_refine_ls_extinction_coef       0.000000036(2)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.461
_refine_ls_goodness_of_fit_ref   1.460
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1255
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_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0290
_refine_ls_wR_factor_ref         0.0290
_reflns_number_gt                1255
_reflns_number_total             1788
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic980863h_1.cif
_cod_data_source_block           '_S76f:_CuW2'
_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        3920(1)
_cod_database_code               4321799