Synthesis and structure of Na±intercalated WO3(4,4′-bipyridyl)0.5
Islah-u-din,; Fox, Matthew R.; Martin, Hélène; Gainsford, Graeme J.; Kennedy, John; Markwitz, Andreas; Telfer, Shane G.; Jameson, Geoffrey B.; Tallon, Jeffery L.; Chemical Communications 46 (2010) 4261–; doi:10.1039/b927102n

data_7111581
_publ_section_title
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 Synthesis and structure of Na+-intercalated WO3(4,4&#x2032;-bipyridyl)0.5
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_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              4261
_journal_paper_doi               10.1039/b927102n
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         '(C10 H8 N20) Na0.25 (O6 W2)'
_chemical_formula_sum            'C10 H8 N2 Na0.25 O6 W2'
_chemical_formula_weight         625.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-05-19 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4683(3)
_cell_length_b                   7.3910(3)
_cell_length_c                   22.5781(6)
_cell_measurement_reflns_used    1187
_cell_measurement_temperature    100(5)
_cell_measurement_theta_max      143.02
_cell_measurement_theta_min      17.33
_cell_volume                     1246.27(8)
_computing_cell_refinement       'FS Process (Rigaku, 1998)'
_computing_data_collection       'Crystal Clear (Rigaku, 2005)'
_computing_data_reduction        'FS Process (Rigaku, 1998)'
_computing_molecular_graphics
" Mercury (Macrae at al., 2006)' and POV-RAY (Cason, 2003)"
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL-6.10 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(5)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      '100 images in steps of 5\%'
_diffrn_measurement_device_details 'Curved image plate'
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6727
_diffrn_reflns_theta_full        69.93
_diffrn_reflns_theta_max         69.93
_diffrn_reflns_theta_min         7.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    34.008
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
data scaling includes absorption [ABSCOR, Higashi (1995)]
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    3.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1123
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.252
_refine_diff_density_min         -3.223
_refine_diff_density_rms         0.399
_refine_ls_extinction_coef       0.00008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1125
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+146.9178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                1015
_reflns_number_total             1125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927102nsup1.cif
_cod_data_source_block           w2o6bipy_na2lt_pbca
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               7111581