New Ternary Germanides La4Mg5Ge6 and La4Mg7Ge6: Crystal Structure and Chemical Bonding
Pavlo Solokha; Serena De Negri; Monika Skrobanska; Adriana Saccone; Volodymyr Pavlyuk; Davide M. Proserpio; Inorganic Chemistry 51 (2012) 207–214; doi:10.1021/ic2014732

data_4327756
_publ_section_title
;
 New Ternary Germanides La4Mg5Ge6 and La4Mg7Ge6: Crystal Structure and
 Chemical Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              207
_journal_page_last               214
_journal_paper_doi               10.1021/ic2014732
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Ge6 La4 Mg5'
_chemical_formula_sum            'Ge6 La4 Mg5'
_chemical_formula_weight         1112.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                   4.5030(7)
_cell_length_b                   20.085(3)
_cell_length_c                   16.207(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1465.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9328
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    23.661
_exptl_crystal_density_diffrn    5.042
_exptl_crystal_F_000             1920
_refine_diff_density_max         1.730
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_coef       0.00003(2)
_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   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1470
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0192
_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^)+(0.0246P)^2^+0.2105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                1431
_reflns_number_total             1470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2014732_si_001.cif
_cod_data_source_block           la4mg5ge6
_cod_database_code               4327756