Ce2PtGe3: a new ordered orthorhombic superstructure in the AlB2family with spin glass behavior
Sarkar, Sumanta; Roy, Soumyabrata; Kalsi, Deepti; Peter, Sebastian C.; Inorganic Chemistry Frontiers 4 (2017) 2097–; doi:10.1039/C7QI00416H

data_4349767
_publ_section_title
;
 Ce2PtGe3: a new ordered orthorhombic superstructure in the AlB2family
 with spin glass behavior
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2097
_journal_paper_doi               10.1039/C7QI00416H
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'Ce2 Ge3.09 Pt0.91'
_chemical_formula_weight         681.77
_chemical_name_common            Ce2PtGe3
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-07-16 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5157(17)
_cell_length_b                   14.750(3)
_cell_length_c                   4.2511(9)
_cell_measurement_reflns_used    6544
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.5
_cell_measurement_theta_min      5.5
_cell_volume                     533.97(19)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6544
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.507
_diffrn_reflns_theta_min         5.530
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    57.386
_exptl_absorpt_correction_T_max  0.057
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    8.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1143
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.863
_refine_diff_density_min         -3.723
_refine_diff_density_rms         0.537
_refine_ls_extinction_coef       0.00024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         1133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                295
_reflns_number_total             1133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00416h2.cif
_cod_data_source_block           ce2ptge3
_cod_original_cell_volume        533.95(19)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               4349767
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              93824
_shelx_hkl_checksum              6129