Structural Phase Transitions in a New Compound Eu2AgGe3
Sumanta Sarkar; Sebastian C. Peter; Inorganic Chemistry 52 (2013) 9741–9748; doi:10.1021/ic400369a

data_4335811
_publ_section_title
;
 Structural Phase Transitions in a New Compound Eu2AgGe3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9741
_journal_page_last               9748
_journal_paper_doi               10.1021/ic400369a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ag1.19 Eu2 Ge2.81'
_chemical_formula_weight         636.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_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            8
_cell_length_a                   8.7069(17)
_cell_length_b                   15.011(3)
_cell_length_c                   8.8803(18)
_cell_measurement_reflns_used    2671
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.71
_cell_volume                     1160.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'stoe ipds 2'
_diffrn_measurement_method       rotation
_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  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2671
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    39.427
_exptl_absorpt_correction_T_max  0.043
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    7.282
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2175
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.923
_refine_diff_density_min         -1.851
_refine_diff_density_rms         0.589
_refine_ls_extinction_coef       0.00052(11)
_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   1.275
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0463P)^2^+124.4212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                353
_reflns_number_total             445
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic400369a_si_002_2.cif
_cod_data_source_block           Eu2AgGe3_Fmmm
_cod_original_cell_volume        1160.7(4)
_cod_database_code               4335811