Structure and Bonding of Sr3In11: How Size and Electronic Effects Determine Structural Stability of Polar Intermetallic Compounds
Shahrad Amerioun; Ulrich Häussermann; Inorganic Chemistry 42 (2003) 7782–7788; doi:10.1021/ic0301829

data_4312555
_publ_section_title
;
 Structure and Bonding of Sr3In11: How Size and Electronic Effects
 Determine Structural Stability of Polar Intermetallic Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7782
_journal_page_last               7788
_journal_paper_doi               10.1021/ic0301829
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'In11 Sr3'
_chemical_formula_weight         1525.88
_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_hydrogens   geom
_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            2
_cell_length_a                   4.9257(6)
_cell_length_b                   14.247(2)
_cell_length_c                   11.212(2)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      7.89
_cell_volume                     786.8(2)
_computing_cell_refinement       'PIRUM (Werner & Ericsson, 1993)'
_computing_data_collection       'EXPOSE in IPDS (Stoe &Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics    'Atoms (Dowty, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'area detector'
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Stoe IPDS (version 2.87)'
_diffrn_measurement_method       'fi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2893
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.32
_diffrn_standards_interval_count 6.0
_exptl_absorpt_coefficient_mu    26.074
_exptl_absorpt_correction_T_max  0.3156
_exptl_absorpt_correction_T_min  0.1564
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-shape, (Stoe & Cie, 1997)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.311
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                478
_reflns_number_total             542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0301829.cif
_cod_data_source_block           Sr3In11
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        786.86(4)
_cod_original_formula_sum        Sr3In11
_cod_database_code               4312555