Disordered La~3~Cu~4.88~Se~7~
Gulay, L. D.; Daszkiewicz, M.; Strok, O. M.; Pietraszko, A.; Acta Crystallographica Section C 67 (2011) i24–i26; doi:10.1107/S0108270111005889

data_2018009
_publ_section_title
;
 Disordered La~3~Cu~4.88~Se~7~
;
_journal_coeditor_code           FN3073
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i24
_journal_page_last               i26
_journal_paper_doi               10.1107/S0108270111005889
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'La3 Cu4.88 Se7'
_chemical_formula_moiety         'Cu4.88 La3 Se7'
_chemical_formula_sum            'Cu4.88 La3 Se7'
_chemical_formula_weight         1279.53
_chemical_name_systematic
;
trilanthanum pentacopper heptaselenide
;
_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                   7.6785(11)
_cell_length_b                   24.523(3)
_cell_length_c                   6.9265(10)
_cell_measurement_reflns_used    1058
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.06
_cell_volume                     1304.3(3)
_computing_cell_refinement       'CrysAlis (Oxford  Diffraction, 2007)'
_computing_data_collection       'CrysAlis (Oxford  Diffraction, 2007)'
_computing_data_reduction        'CrysAlis (Oxford  Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4 with CCD area-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  0.1015
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13882
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    36.878
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis; Oxford Diffraction, 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2202
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.358
_refine_diff_density_min         -1.563
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max_lt       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^)+(0.0050P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                1058
_reflns_number_total             1518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3073.cif
_cod_data_source_block           I
_cod_database_code               2018009
_cod_database_fobs_code          2018009