Non-isovalent substitution in a Zintl phase with the TiNiSi type structure, CaMg~1{‒~<i>x</i>}Ag~<i>x~</i>Ge [<i>x</i> = 0.13(3)]
Banenzoué, Charles; Ponou, Siméon; Lambi, John Ngolui; Acta Crystallographica Section E 65 (2009) i90–; doi:10.1107/S1600536809048454

data_2224241
_publ_section_title
;
 Non-isovalent substitution in a Zintl phase with the TiNiSi type
 structure, CaMg~1{--~<i>x</i>}Ag~<i>x~</i>Ge [<i>x</i> = 0.13(3)]
;
_journal_coeditor_code           HB5206
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i90
_journal_paper_doi               10.1107/S1600536809048454
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Ca Mg0.87 Ag0.13 Ge'
_chemical_formula_moiety         'Ag0.13 Ge Mg0.87, Ca'
_chemical_formula_structural     'Ca (Mg0.87 Ag0.13) Ge'
_chemical_formula_sum            'Ag0.13 Ca Ge Mg0.87'
_chemical_formula_weight         147.84
_chemical_name_systematic
;
calcium magnesium silver germanide
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5128(2)
_cell_length_b                   4.45730(10)
_cell_length_c                   8.3911(2)
_cell_measurement_reflns_used    2462
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.12
_cell_measurement_theta_min      4.86
_cell_volume                     280.991(12)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg, 1999)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Oxford Xcalibur3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2462
_diffrn_reflns_reduction_process
;
(CrysAlis CCD; Oxford Diffraction, 2007)
;
_diffrn_reflns_theta_full        30.29
_diffrn_reflns_theta_max         32.0586
_diffrn_reflns_theta_min         4.5622
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.434
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    3.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             273.5
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.442
_refine_ls_extinction_coef       0.084(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0190
_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^)+(0.0233P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                481
_reflns_number_total             516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5206.cif
_cod_data_source_block           I
_cod_database_code               2224241
_cod_database_fobs_code          2224241