SrInGe and EuInGe: New Zintl Phases with an Unusual Anionic Network Derived from the ThSi2 Structure
Jiang-Gao Mao; Joanna Goodey; Arnold M. Guloy; Inorganic Chemistry 41 (2002) 931–937; doi:10.1021/ic0102891

data_4317528
_publ_section_title
;
 SrInGe and EuInGe: New Zintl Phases with an Unusual Anionic Network
 Derived from the ThSi2 Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              931
_journal_page_last               937
_journal_paper_doi               10.1021/ic0102891
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'Ge In Sr'
_chemical_formula_weight         275.03
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0213(11)
_cell_length_b                   4.0455(9)
_cell_length_c                   16.188(4)
_cell_measurement_temperature    293(2)
_cell_volume                     328.84(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens Smart CCD'
_diffrn_measurement_method       'Hemisphere, omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1897
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        '< 1.0%'
_exptl_absorpt_coefficient_mu    31.882
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   'psi scan method'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.555
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.413
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.143
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.143
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_obs          0.0396
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0797
_refine_ls_wR_factor_obs         0.0738
_reflns_number_observed          337
_reflns_number_total             443
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0102891_2.cif
_cod_data_source_block           sringe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        328.83(12)
_cod_database_code               4317528