Dilanthanum copper indium pentaselenide, La~2~CuInSe~5~
Gulay, L. D.; Daszkiewicz, M.; Huch, M. R.; Pietraszko, A.; Acta Crystallographica Section E 63 (2007) i182–i182; doi:10.1107/S1600536807046041

data_2215469
_publ_section_title
;
 Dilanthanum copper indium pentaselenide, La~2~CuInSe~5~
;
_journal_coeditor_code           FI2045
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i182
_journal_page_last               i182
_journal_paper_doi               10.1107/S1600536807046041
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'La2 Cu In Se5'
_chemical_formula_moiety         'Cu In La2 Se5'
_chemical_formula_sum            'Cu In La2 Se5'
_chemical_formula_weight         850.98
_chemical_name_systematic
;
dilanthanum copper indium pentaselenide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   12.051(2)
_cell_length_b                   4.1223(8)
_cell_length_c                   17.580(4)
_cell_measurement_reflns_used    1049
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.87
_cell_volume                     873.3(3)
_computing_cell_refinement       'CrysAlis RED (Mayer, 2006)'
_computing_data_collection       'CrysAlis CCD (Mayer, 2006)'
_computing_data_reduction        'CrysAlis RED (Mayer, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 33.133
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kuma KM-4 diffractometer with CCD detector'
_diffrn_measurement_method       \w
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9371
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    35.341
_exptl_absorpt_correction_T_max  0.3960
_exptl_absorpt_correction_T_min  0.0764
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Mayer, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.032
_refine_diff_density_min         -1.683
_refine_ls_extinction_coef       0.00141(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0208P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0409
_reflns_number_gt                1049
_reflns_number_total             1134
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2045.cif
_cod_data_source_block           I
_cod_database_code               2215469
_cod_database_fobs_code          2215469