Nd~2~(WO~4~)~3~
Weil, Matthias; Stöger, Berthold; Aleksandrov, Lyubomir; Acta Crystallographica Section E 65 (2009) i45–; doi:10.1107/S1600536809018108

data_2222142
_publ_section_title
;
 Nd~2~(WO~4~)~3~
;
_journal_coeditor_code           SI2175
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i45
_journal_paper_doi               10.1107/S1600536809018108
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Nd2 (W O4)3'
_chemical_formula_structural     'Nd2 (W O4)3'
_chemical_formula_sum            'Nd2 O12 W3'
_chemical_formula_weight         1032.03
_chemical_name_systematic
;
dineodymium(III) tris[tungstate(VI)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.561(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7589(12)
_cell_length_b                   11.597(2)
_cell_length_c                   11.516(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.916
_cell_measurement_theta_min      10.472
_cell_volume                     976.4(3)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA implemented in PLATON (Spek, 2009)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8392
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    45.715
_exptl_absorpt_correction_T_max  0.1188
_exptl_absorpt_correction_T_min  0.0328
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1997)'
_exptl_crystal_colour            light-purple
_exptl_crystal_density_diffrn    7.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.084
_refine_diff_density_max         2.789
_refine_diff_density_min         -5.238
_refine_ls_extinction_coef       0.00516(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                1830
_reflns_number_total             2149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2175.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222142
_cod_database_fobs_code          2222142