Valence State Driven Site Preference in the Quaternary Compound Ca5MgAgGe5: An Electron-Deficient Phase with Optimized Bonding.
Ponou, Siméon; Lidin, Sven; Zhang, Yuemei; Miller, Gordon J.; Inorganic chemistry 53 (2014) 4724–4732; doi:10.1021/ic500449d

data_4338152
_publ_section_title
;
 Valence State Driven Site Preference in the Quaternary Compound
 Ca5MgAgGe5: An Electron-Deficient Phase with Optimized Bonding.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4724
_journal_page_last               4732
_journal_paper_doi               10.1021/ic500449d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Ag1.05 Ca5 Ge5 Mg0.95'
_chemical_formula_weight         699.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1481(4)
_cell_length_b                   4.47360(10)
_cell_length_c                   11.0128(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1140.43(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.953
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10577
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.229
_diffrn_reflns_theta_min         3.700
_exptl_absorpt_coefficient_mu    17.013
_exptl_crystal_density_diffrn    4.075
_exptl_crystal_F_000             1283
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.338
_refine_ls_extinction_coef       0.00256(15)
_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   1.091
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         2138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0282P)^2^+1.4157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1594
_reflns_number_total             2138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500449d_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 4338152.cif.'
_cod_database_code               4338152
_shelxl_version_number           2013-4
_shelx_res_checksum              76868
_shelx_hkl_checksum              23084