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

data_4335810
_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            'Ag0.56 Eu Ge1.44'
_chemical_formula_weight         316.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/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                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.3534(6)
_cell_length_b                   4.3534(6)
_cell_length_c                   4.4402(9)
_cell_measurement_reflns_used    639
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      4.56
_cell_volume                     72.88(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.1222
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            639
_diffrn_reflns_theta_full        29.34
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    39.372
_exptl_absorpt_correction_T_max  0.2435
_exptl_absorpt_correction_T_min  0.1105
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    7.221
_exptl_crystal_description       irregular
_exptl_crystal_F_000             135
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.773
_refine_diff_density_min         -2.492
_refine_diff_density_rms         0.480
_refine_ls_extinction_coef       0.049(18)
_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   1.403
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         59
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.403
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0376P)^2^+0.2346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                58
_reflns_number_total             59
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic400369a_si_002_1.cif
_cod_data_source_block           Eu2AgGe3_P6/mmm
_cod_database_code               4335810