The new ternary phases of La~3~(Zn~0.874~Mg~0.126~)~11~ and Ce~3~(Zn~0.863~Mg~0.137~)~11~
Pavlyuk, Volodymyr; Rozycka-Sokolowska, Ewa; Marciniak, Bernard; Acta Crystallographica Section C 66 (2010) i25–i28; doi:10.1107/S0108270110002556

data_2017579
_publ_section_title
;
 The new ternary phases of La~3~(Zn~0.874~Mg~0.126~)~11~ and
 Ce~3~(Zn~0.863~Mg~0.137~)~11~
;
_journal_coeditor_code           SQ3225
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i25
_journal_page_last               i28
_journal_paper_doi               10.1107/S0108270110002556
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'La3 (Zn0.874 Mg0.126)11'
_chemical_formula_moiety         'La6 Zn19.23 Mg2.77'
_chemical_formula_sum            'La6 Mg2.77 Zn19.23'
_chemical_formula_weight         2158.41
_chemical_name_systematic
;
trilanthanum undeca(zinc/magnesium)
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_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            1
_cell_length_a                   4.5992(4)
_cell_length_b                   9.0514(8)
_cell_length_c                   13.8635(11)
_cell_measurement_reflns_used    1821
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      4.50
_cell_volume                     577.13(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area-detector'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1821
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         4.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.421
_exptl_absorpt_correction_T_max  0.288
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    6.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             951.6
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.075
_refine_ls_extinction_coef       0.00054(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   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0234P)^2^+5.4189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                336
_reflns_number_total             372
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3225.cif
_cod_data_source_block           I
_cod_database_code               2017579
_cod_database_fobs_code          2017579