#------------------------------------------------------------------------------
#$Date: 2016-02-16 17:55:33 +0100 (mar 16 de feb de 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102950.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8102950
loop_
_publ_author_name
'Haarmann, F.'
'Prots, Yu.'
'Göbel, S.'
'von Schnering, H. G.'
_publ_section_title
;
Crystal structure of tristrontium octagallide, Sr₃₋ₓGa₈₊₃ₓ (x 
= 0.15)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              257
_journal_page_last               258
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'Ga8.45 Sr2.85'
_chemical_formula_weight         838.78
_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'
_audit_creation_date             2006-06-29T12:00:00-00:00
_audit_creation_method           manual
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.3958(9)
_cell_length_b                   4.5298(6)
_cell_length_c                   26.002(4)
_cell_measurement_temperature    293(2)
_cell_volume                     517.75(15)
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.1500
_diffrn_measurement_details
;
scan:
    Number of images: 400
               Slice: -120.0000 - 120.0000
         Image width: 0.6000
            Exp time: 70.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 42.0900
              2theta: -25.0000
scan:
    Number of images: 95
               Slice: -38.0000 - 19.0000
         Image width: 0.6000
            Exp time: 70.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: -5.0000
                 XTD: 42.0900
              2theta: -25.0000

;
_diffrn_measurement_device       'Rigaku AFC-7'
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            2279
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         31.96
_diffrn_reflns_theta_min         3.13
_diffrn_source_current           48.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    36.06
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4330
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    5.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.012
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         554
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                431
_reflns_number_total             554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409886.cff
_cod_data_source_block           Sr2.85Ga8.45
_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_cell_volume        517.8(2)
_cod_original_sg_symbol_H-M      Immm
_cod_original_formula_sum        'Sr2.85 Ga8.45'
_cod_database_code               8102950
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 2 a 0.0000 0.0000 0.0000 0.0115(4) Uani 0.846(5) d SP . .
Sr2 Sr 4 j 0.5000 0.0000 0.14871(3) 0.0122(2) Uani 1 d S . .
Ga1 Ga 4 i 0.0000 0.0000 0.45114(4) 0.0143(2) Uani 1 d S . .
Ga2 Ga 4 i 0.0000 0.0000 0.24947(4) 0.0134(3) Uani 1 d S . .
Ga3 Ga 4 j 0.5000 0.0000 0.40403(4) 0.0146(2) Uani 1 d S . .
Ga4 Ga 4 j 0.5000 0.0000 0.30635(3) 0.0125(2) Uani 1 d S . .
Ga5 Ga 8 m 0.289(3) 0.0000 0.0297(4) 0.027(3) Uiso 0.076(3) d SP . .
Ga6 Ga 4 i 0.0000 0.0000 0.0572(6) 0.026(5) Uiso 0.074(5) d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.0086(7) 0.0109(7) 0.0149(6) 0.000 0.000 0.000
Sr2 0.0082(4) 0.0118(4) 0.0167(4) 0.000 0.000 0.000
Ga1 0.0067(5) 0.0224(6) 0.0138(4) 0.000 0.000 0.000
Ga2 0.0086(5) 0.0166(5) 0.0149(4) 0.000 0.000 0.000
Ga3 0.0056(5) 0.0251(6) 0.0131(4) 0.000 0.000 0.000
Ga4 0.0078(5) 0.0154(5) 0.0142(4) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
