Partial Sn-atom ordering in Sm~3~Ga~0.80{‒~2.48}Sn~4.20{‒~2.52}
Tokaychuk, Yaroslav O.; Filinchuk, Yaroslav E.; Fedorchuk, Anatoliy O.; Bodak, Oksana I.; Acta Crystallographica Section C 59 (2003) i125–i127; doi:10.1107/S0108270103024776

data_2013695
_publ_section_title
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 Partial Sn-atom ordering in Sm~3~Ga~0.80{--~2.48}Sn~4.20{--~2.52}
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i125
_journal_page_last               i127
_journal_paper_doi               10.1107/S0108270103024776
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'Ga1.89 Sm3 Sn3.11'
_chemical_formula_sum            'Ga1.89 Sm3 Sn3.11'
_chemical_formula_weight         951.80
_chemical_name_systematic
;
Trisamarium digallide tristannide
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9680(13)
_cell_length_b                   7.9720(17)
_cell_length_c                   10.056(2)
_cell_measurement_reflns_used    1823
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      4.0
_cell_volume                     799.1(3)
_computing_cell_refinement       'CELL in IPDS Software'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 1999)'
_computing_data_reduction        'INTEGRATE in IPDS Software'
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_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  0.060
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3252
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.85
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  10
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    37.381
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    7.911
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.47
_refine_diff_density_min         -2.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.024
_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^)+(0.031P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.052
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                556
_reflns_number_total             640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1031.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2013695
_cod_database_fobs_code          2013695