Cs~3~Sm~7~Se~12~
Schneck, Christof; Elbe, Andreas; Schurz, Christian M.; Schleid, Thomas; Acta Crystallographica Section E 68 (2012) i2–; doi:10.1107/S1600536811051919

data_2233311
_publ_section_title
;
 Cs~3~Sm~7~Se~12~
;
_journal_coeditor_code           WM2561
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i2
_journal_paper_doi               10.1107/S1600536811051919
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Cs3 Sm7 Se12'
_chemical_formula_structural     'Cs3 Sm7 Se12'
_chemical_formula_sum            'Cs3 Se12 Sm7'
_chemical_formula_weight         2398.70
_chemical_name_common            'caesium samarium(III) selenide'
_chemical_name_systematic
;
tricaesium heptasamarium(III) dodecaselenide
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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            2
_cell_length_a                   13.0387(9)
_cell_length_b                   26.6742(19)
_cell_length_c                   4.2351(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.1
_cell_volume                     1472.95(18)
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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    0.0502
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            15080
_diffrn_reflns_theta_full        28.96
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    32.188
_exptl_absorpt_correction_T_max  0.2156
_exptl_absorpt_correction_T_min  0.1154
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2014
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.045
_refine_diff_density_max         2.094
_refine_diff_density_min         -1.781
_refine_ls_extinction_coef       0.00017(4)
_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   0.968
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                1587
_reflns_number_total             2135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2561.cif
_cod_data_source_block           I
_cod_database_code               2233311
_cod_database_fobs_code          2233311