Gadolinium scandium germanide, Gd~2~Sc~3~Ge~4~
Misra, Sumohan; Miller, Gordon J.; Acta Crystallographica Section E 65 (2009) i25–; doi:10.1107/S1600536809007211

data_2221443
_publ_section_title
;
 Gadolinium scandium germanide, Gd~2~Sc~3~Ge~4~
;
_journal_coeditor_code           MG2062
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i25
_journal_paper_doi               10.1107/S1600536809007211
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Gd2 Sc3 Ge4'
_chemical_formula_moiety         'Gd2 Ge4 Sc3'
_chemical_formula_sum            'Gd2 Ge4 Sc3'
_chemical_formula_weight         739.74
_chemical_name_common            'gadolinium scandium germanide (2/3/4)'
_chemical_name_systematic
;
Diadolinium triscandium tetragermanide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   7.2445(13)
_cell_length_b                   14.101(3)
_cell_length_c                   7.4930(14)
_cell_measurement_reflns_used    6182
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      3.08
_cell_volume                     765.4(3)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6182
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    34.909
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.204
_refine_diff_density_min         -1.442
_refine_ls_extinction_coef       0.00245(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Bruker, 2002)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+3.8343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                816
_reflns_number_total             958
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            mg2062.cif
_cod_data_source_block           I
_cod_original_cell_volume        765.4(2)
_cod_database_code               2221443
_cod_database_fobs_code          2221443