Syntheses, structural characterization and photoluminescence properties of {AsO 2 (OH)}-bridging arsenotungstates incorporating lanthanide ions
Liu, Jinglin; Li, Hailou; Zheng, Rui; Liu, Yajie; Jin, Guangfeng; Chen, Lijuan; Zhao, Junwei; Journal of Solid State Chemistry 256 (2017) 196–202; doi:10.1016/j.jssc.2017.09.015

data_1560325
_publ_section_title
;
 Syntheses, structural characterization and photoluminescence properties
 of {AsO 2 (OH)}-bridging arsenotungstates incorporating lanthanide ions
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              196
_journal_page_last               202
_journal_paper_doi               10.1016/j.jssc.2017.09.015
_journal_volume                  256
_journal_year                    2017
_chemical_formula_sum            'C16 H228 As6 Er5 N8 Na5 O231 W42'
_chemical_formula_weight         13352.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.8450(10)
_cell_angle_beta                 86.5240(10)
_cell_angle_gamma                83.8650(10)
_cell_formula_units_Z            1
_cell_length_a                   14.3543(10)
_cell_length_b                   19.2806(13)
_cell_length_c                   22.5002(15)
_cell_measurement_reflns_used    21056
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.71
_cell_volume                     6069.4(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       '\w scans'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30888
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    22.450
_exptl_absorpt_correction_T_max  0.1070
_exptl_absorpt_correction_T_min  0.0315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    3.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5929
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.088
_refine_diff_density_min         -2.352
_refine_diff_density_rms         0.437
_refine_ls_extinction_coef       0.000041(10)
_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   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         21056
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0698P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                16718
_reflns_number_total             21056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-256-196.CIF
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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      P-1
_cod_database_code               1560325