K[AsW2O9], the first member of the arsenate‒tungsten bronze family: Synthesis, structure, spectroscopic and non-linear optical properties
Alekseev, Evgeny V.; Felbinger, Olivier; Wu, Shijun; Malcherek, Thomas; Depmeier, Wulf; Modolo, Giuseppe; Gesing, Thorsten M.; Krivovichev, Sergey V.; Suleimanov, Evgeny V.; Gavrilova, Tatiana A.; Pokrovsky, Lev D.; Pugachev, Alexey M.; Surovtsev, Nikolay V.; Atuchin, Victor V.; Journal of Solid State Chemistry 204 (2013) 59–63; doi:10.1016/j.jssc.2013.04.038

data_1562583
_publ_section_title
;
 K[AsW2O9], the first member of the arsenate--tungsten bronze family:
 Synthesis, structure, spectroscopic and non-linear optical properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              59
_journal_page_last               63
_journal_paper_doi               10.1016/j.jssc.2013.04.038
_journal_volume                  204
_journal_year                    2013
_chemical_formula_moiety         K[AsW2O9]
_chemical_formula_sum            'As K O9 W2'
_chemical_formula_weight         625.72
_chemical_melting_point          1173
_chemical_name_common            'potassium tungstate-arsenate'
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   none
_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            4
_cell_length_a                   4.9747(3)
_cell_length_b                   9.1780(8)
_cell_length_c                   16.6817(19)
_cell_measurement_reflns_used    37163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      1
_cell_volume                     761.65(12)
_computing_cell_refinement       'Nonius EvalCCD'
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'Nonius EvalCCD'
_computing_molecular_graphics    'Crystal Maker/CorelDraw'
_computing_publication_material
;
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Shelx-97/WinGX
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CCD'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37163
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    35.062
_exptl_absorpt_correction_T_max  0.5406
_exptl_absorpt_correction_T_min  0.0540
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    5.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(8)
_refine_ls_extinction_coef       0.00209(5)
_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   1.054
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0145
_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^)+(0.0073P)^2^+0.3177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0256
_refine_ls_wR_factor_ref         0.0260
_reflns_number_gt                3186
_reflns_number_total             3349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-204-59.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_chemical_melting_point' value '1173K' was changed to
'1173' -- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1562583