Nanoscale building blocks in a novel lithium arsenotungsten bronze: Synthesis and characterization
Zhao, Pei; Mangir Murshed, M.; Huq, Ashfia; Grossmann, Henrike K.; Mädler, Lutz; Alekseev, Evgeny V.; Gesing, Thorsten M.; Journal of Solid State Chemistry 226 (2015) 81–87; doi:10.1016/j.jssc.2015.02.009

data_1561966
_publ_section_title
;
 Nanoscale building blocks in a novel lithium arsenotungsten bronze:
 Synthesis and characterization
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              81
_journal_page_last               87
_journal_paper_doi               10.1016/j.jssc.2015.02.009
_journal_volume                  226
_journal_year                    2015
_chemical_formula_sum            'As Li3 O25 W7'
_chemical_formula_weight         1782.69
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.2438(3)
_cell_length_b                   10.0815(4)
_cell_length_c                   49.0616(17)
_cell_measurement_temperature    293(2)
_cell_volume                     3582.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            186487
_diffrn_reflns_theta_full        32.13
_diffrn_reflns_theta_max         32.13
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    46.720
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_density_diffrn    6.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6080
_refine_diff_density_max         5.692
_refine_diff_density_min         -5.297
_refine_diff_density_rms         0.783
_refine_ls_extinction_coef       0.000035(6)
_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   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         6277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+557.6992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                4631
_reflns_number_total             6277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-226-81.cif
_cod_data_source_block           200614_li_1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1561966