Synthesis, Crystal Structure, and High-Temperature Phase Transition of the Novel Plumbide Na2MgPb.
Yamada, Takahiro; Ikeda, Takuji; Stoffel, Ralf P.; Deringer, Volker L.; Dronskowski, Richard; Yamane, Hisanori; Inorganic chemistry 53 (2014) 5253–5259; doi:10.1021/ic500466w

data_4338303
_publ_section_title
;
 Synthesis, Crystal Structure, and High-Temperature Phase Transition of
 the Novel Plumbide Na2MgPb.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5253
_journal_page_last               5259
_journal_paper_doi               10.1021/ic500466w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_iupac          'Na2 Mg Pb'
_chemical_formula_moiety         'Mg Pb, 2(Na)'
_chemical_formula_structural     'Na2 Mg Pb'
_chemical_formula_sum            'Mg Na2 Pb'
_chemical_formula_weight         277.48
_chemical_name_systematic
; 
disodium magnesium stannide
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m 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                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.110(2)
_cell_length_b                   5.110(2)
_cell_length_c                   10.171(4)
_cell_measurement_reflns_used    902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      4.01
_cell_volume                     230.00(16)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2005)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2005)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1540
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1980
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    36.774
_exptl_absorpt_correction_T_max  0.425495
_exptl_absorpt_correction_T_min  0.059820
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            silver-gray
_exptl_crystal_density_diffrn    4.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.998
_refine_diff_density_min         -1.584
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0461
_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/[Ys^2^(Fo^2^)+(0.0000P)^2^+2.9296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                119
_reflns_number_total             128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500466w_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4338303.cif.'
_cod_original_cell_volume        230.04(16)
_cod_database_code               4338303