Crystal structure of lanthanum gallium antimonide, La12Ga3.26Sb24.02
Iryna Antonyshyn; Yurii Prots; Stepan Oryshchyn; Olga Zhak; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 229–; doi:

data_8103052
_publ_section_title
;
 Crystal structure of lanthanum gallium antimonide, La12Ga3.26Sb24.02
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              229
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'Ga3.25 La12 Sb24.02'
_chemical_formula_weight         4818.9
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-03-26T10:00:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.3356(3)
_cell_length_b                   19.7620(10)
_cell_length_c                   26.816(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2297.6(3)
_computing_cell_refinement       'CSD (Akselrud, 1993)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_details
;
scan:
    Number of images: 50
               Slice: -30.0000 - 0.0000
         Image width: 0.6000
            Exp time: 90.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 0.0000
                 XTD: 48.1900
              2theta: -20.0000
scan:
    Number of images: 600
               Slice: 0.0000 - 360.0000
         Image width: 0.6000
            Exp time: 90.0000
       Rotation axis: Phi
               Omega: -10.0000
                 Chi: -20.0000
                 Phi: 0.0000
                 XTD: 48.1900
              2theta: -20.0000

;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'Saturn724+ CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10044
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         1.52
_diffrn_source_current           34.0000
_diffrn_source_power             1.7000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    26.58
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8400
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            metalic
_exptl_crystal_density_diffrn    8.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             4020
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         5.866
_refine_diff_density_min         -2.437
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.053
_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^)+(0.0316P)^2^+96.9808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.104
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                1570
_reflns_number_total             1735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710046.cff
_cod_data_source_block           0236a_LaGaSb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Immm
_cod_original_formula_sum        'La12 Ga3.25 Sb24.02'
_cod_database_code               8103052