C-type Nd~2~Se~3~
Schneck, Christof; Höss, Patrick; Schleid, Thomas; Acta Crystallographica Section E 65 (2009) i20–; doi:10.1107/S1600536809005455

data_2221144
_publ_section_title
;
 C-type Nd~2~Se~3~
;
_journal_coeditor_code           MG2064
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i20
_journal_paper_doi               10.1107/S1600536809005455
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Nd2.667 Se4'
_chemical_formula_moiety         'Nd2.667 Se4'
_chemical_formula_sum            'Nd2.667 Se4'
_chemical_formula_weight         700.48
_chemical_name_common            'neodymium sesquiselenide'
_chemical_name_systematic
;
dineodymium(III) triselenide
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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                   8.8632(6)
_cell_length_b                   8.8632(6)
_cell_length_c                   8.8632(6)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.740
_cell_measurement_theta_min      1.018
_cell_volume                     696.26(8)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1992)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS-I'
_diffrn_measurement_method       'imaging plate detector system'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8964
_diffrn_reflns_theta_full        32.74
_diffrn_reflns_theta_max         32.74
_diffrn_reflns_theta_min         5.64
_exptl_absorpt_coefficient_mu    40.391
_exptl_absorpt_correction_T_max  0.4007
_exptl_absorpt_correction_T_min  0.3047
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    6.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.0294
_exptl_crystal_size_mid          0.0260
_exptl_crystal_size_min          0.0246
_refine_diff_density_max         1.007
_refine_diff_density_min         -2.110
_refine_ls_abs_structure_details 'Flack (1983), 92 Friedel pairs'
_refine_ls_abs_structure_Flack   0.31(6)
_refine_ls_extinction_coef       0.0086(7)
_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   1.219
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                214
_reflns_number_total             220
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2064.cif
_cod_data_source_block           I
_cod_database_code               2221144
_cod_database_fobs_code          2221144