A phase width for CaGaSn. Crystal structure of mixed intermetallic Ca4Ga4+xSn4−x and SmGaxSn3−x, stability, geometry and electronic structure
Tillard, Monique; Journal of Solid State Chemistry 242 (2016) 63–70; doi:10.1016/j.jssc.2016.07.018

data_1561384
_publ_section_title
;
 A phase width for CaGaSn. Crystal structure of mixed intermetallic
 Ca4Ga4+xSn4&#x2212;x and SmGaxSn3&#x2212;x, stability, geometry and
 electronic structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              63
_journal_page_last               70
_journal_paper_doi               10.1016/j.jssc.2016.07.018
_journal_volume                  242
_journal_year                    2016
_chemical_formula_moiety         'Ga Sm Sn2'
_chemical_formula_sum            'Ga Sm Sn2'
_chemical_formula_weight         457.45
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.5778(8)
_cell_length_b                   4.5778(8)
_cell_length_c                   4.5778(8)
_cell_measurement_reflns_used    6009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.355
_cell_measurement_theta_min      4.452
_cell_volume                     95.93(3)
_computing_cell_refinement       'CrysAlisRed 171 Oxford Diffraction,2009'
_computing_data_collection       'CrysAlis 171 Oxford Diffraction,2009'
_computing_data_reduction        'CrysAlisRed 171 Oxford Diffraction,2009'
_computing_molecular_graphics    'ortep3 for windows (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97, Sheldrick 1997'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Xcalibur CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 1.00
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6009
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 1.00
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         45.355
_diffrn_reflns_theta_min         4.452
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    34.63
_exptl_absorpt_correction_T_max  0.125
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
absorption correction provided in crysalis
;
_exptl_crystal_colour            'black lustrous'
_exptl_crystal_density_diffrn    7.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             193
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0105(12)
_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   1.074
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0118
_refine_ls_R_factor_gt           0.0084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0100P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0207
_refine_ls_wR_factor_ref         0.0212
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                104
_reflns_number_total             114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2016-242-63.cif
_cod_data_source_block           2
_cod_original_cell_volume        95.93(5)
_cod_database_code               1561384
_shelx_estimated_absorpt_t_min   0.054
_shelx_estimated_absorpt_t_max   0.139
_shelxl_version_number           2013-2
_shelx_res_checksum              82633
_shelx_hkl_checksum              58386