LaZn~12.37(1)~, a zinc-deficient variant of the NaZn~13~ structure type
Oshchapovsky, Igor; Pavlyuk, Volodymyr; Dmytriv, Grygoriy; White, Fraser; Acta Crystallographica Section E 67 (2011) i43–; doi:10.1107/S1600536811028893

data_2231129
_publ_section_title
;
 LaZn~12.37(1)~, a zinc-deficient variant of the NaZn~13~ structure
 type
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i43
_journal_paper_doi               10.1107/S1600536811028893
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'La Zn12.37'
_chemical_formula_sum            'La Zn12.36'
_chemical_formula_weight         947.0023
_chemical_name_systematic        'lanthanum dodecazinc'
_space_group_IT_number           226
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_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            8
_cell_length_a                   12.0940(9)
_cell_length_b                   12.0940(9)
_cell_length_c                   12.0940(9)
_cell_measurement_reflns_used    811
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9229
_cell_measurement_theta_min      3.3623
_cell_volume                     1768.9(2)
_computing_cell_refinement       'CrysAlis Pro (Agilent, 2011)'
_computing_data_collection       'CrysAlis Pro (Agilent, 2011)'
_computing_data_reduction        'CrysAlis Pro (Agilent, 2011)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2006)and VESTA (Momma & Izumi, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Agilent Gemini Ultra diffractometer with Eos CCD detector'
_diffrn_measurement_method       '\w scans'
_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  0.1216
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1543
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    37.492
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro (Agilent, 2011)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular platelet'
_exptl_crystal_F_000             3426.0
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.812
_refine_diff_density_min         -1.078
_refine_ls_extinction_coef       0.00058(8)
_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   1.216
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0097P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                108
_reflns_number_total             110
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5947.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               2231129
_cod_database_fobs_code          2231129