The structure of Ce~2~Al~3~Ge~4~ refined for the first time from single-crystal X-ray diffraction data
Tobash, Paul; Bobev, Svilen; Acta Crystallographica Section C 77 (2021) 81–83; doi:10.1107/S2053229621000383

data_2022312
_publ_section_title
;
 The structure of Ce~2~Al~3~Ge~4~ refined for the first time from
 single-crystal X-ray diffraction data
;
_journal_coeditor_code           OV3145
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              81
_journal_page_last               83
_journal_paper_doi               10.1107/S2053229621000383
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'Ce2 Al3 Ge4'
_chemical_formula_moiety         'Al3 Ce2 Ge4'
_chemical_formula_sum            'Al3 Ce2 Ge4'
_chemical_formula_weight         651.54
_chemical_name_systematic
;
Dicerium trialuminium tetragermanide
;
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0581(17)
_cell_length_b                   15.045(4)
_cell_length_c                   7.940(2)
_cell_measurement_reflns_used    402
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.71
_cell_volume                     723.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
XP in SHELXTL (Bruker, 2002)
;
_computing_publication_material
;
SHELXTL (Bruker, 2002)
;
_computing_structure_refinement
;
SHELXTL (Bruker, 2002)
;
_computing_structure_solution
;
SHELXTL (Bruker, 2002)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1830
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    28.966
_exptl_absorpt_correction_T_max  0.3156
_exptl_absorpt_correction_T_min  0.2586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.990
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0260P)^2^+1.7964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                371
_reflns_number_total             402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ov3145sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022312.cif.'
_cod_original_cell_volume        723.7(4)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2022312
_cod_database_fobs_code          2022312
_shelx_res_checksum              36671