Single Crystals of the Isotypic Series BaLu2Ch4 (Ch = S, Se and Te) with CaFe2O4-Type Structure
Schurz, Christian M.; Schleid, Thomas; Crystals 1 (2012) 78–86; doi:10.3390/cryst1030078

data_1508408
_publ_section_title
;
 Single Crystals of the Isotypic Series BaLu2Ch4 (Ch = S, Se and Te) with
 CaFe2O4-Type Structure
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              78
_journal_page_last               86
_journal_paper_doi               10.3390/cryst1030078
_journal_volume                  1
_journal_year                    2012
_chemical_formula_sum            'Ba Lu2 S4'
_chemical_formula_weight         615.52
_chemical_name_systematic
; 
 ? 
;
_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                   12.1143(8)
_cell_length_b                   3.9556(3)
_cell_length_c                   14.2781(9)
_cell_measurement_reflns_used    8238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.41
_cell_volume                     684.20(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Kappa CCD (Nonius)'
_diffrn_measurement_method       CCD
_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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12319
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    35.416
_exptl_absorpt_correction_T_max  0.18
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;with the help of the X-SHAPE soft ware by STOE, based on the program HABITUS
 by W. Herrendorf, Univ. Giessen, 1995
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.071
_refine_diff_density_min         -2.688
_refine_diff_density_rms         0.634
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+67.9196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                860
_reflns_number_total             955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            BaLu2S4_Pnma_crystals-01-00078-s001_DC153.CIF
_cod_data_source_block           balu2s4_chateigner_1508408
_cod_depositor_comments          'mistake in journal volume'
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               1508408