A new glance on the R2MGe6 (R = rare earth metal, M=another metal) compounds. An experimental and theoretical study of R2PdGe6 germanides
Freccero, Riccardo; SOLOKHA, PAVLO; Proserpio, Davide M.; Saccone, Adriana; De Negri, Serena; Dalton Trans.  (2017) –; doi:10.1039/C7DT02686B

data_7044262
_publ_section_title
;
 A new glance on the R2MGe6 (R = rare earth metal, M=another metal)
 compounds. An experimental and theoretical study of R2PdGe6 germanides
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02686B
_journal_year                    2017
_chemical_formula_moiety         'Ge6 Pd Pr2'
_chemical_formula_sum            'Ge6 Pd Pr2'
_chemical_formula_weight         823.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.391(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.157(2)
_cell_length_b                   8.328(2)
_cell_length_c                   11.195(2)
_cell_measurement_reflns_used    1062
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.626
_cell_measurement_theta_min      3.679
_cell_volume                     748.0(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w scans'
_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  0.038
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1262
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.467
_diffrn_reflns_theta_min         1.849
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    38.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker TWINABS'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    7.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregularly shaped'
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.519
_refine_diff_density_max         4.351
_refine_diff_density_min         -5.293
_refine_diff_density_rms         1.251
_refine_ls_extinction_coef       0.00023(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.453
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.453
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.4689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1062
_reflns_number_total             1262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02686b7.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        748.1(3)
_cod_database_code               7044262
_shelx_res_checksum              23971
_shelx_hkl_checksum              81452