Synthesis, Crystal Structure, Chemical Bonding, and Physical Properties of the Ternary Na/Mg Stannide Na2MgSn
Takahiro Yamada; Volker L. Deringer; Richard Dronskowski; Hisanori Yamane; Inorganic Chemistry 51 (2012) 4810–4816; doi:10.1021/ic300184d

data_4328980
_publ_contact_author_address
;     Institute of Multidisciplinary Research for Advanced Materials
       Tohoku University
       2-1-1 Katahira  Aoba-ku
       Sendai  980-8577
       Japan
;
_publ_contact_author_email       yamataka@tagen.tohoku.ac.jp
_publ_contact_author_fax         +81-22-217-5813
_publ_contact_author_name        'Takahiro Yamada'
_publ_contact_author_phone       +81-22-217-5813
_publ_section_title
;
 Synthesis, Crystal Structure, Chemical Bonding, and Physical Properties
 of the Ternary Na/Mg Stannide Na2MgSn
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4810
_journal_page_last               4816
_journal_paper_doi               10.1021/ic300184d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_iupac          'Na2 Mg Sn'
_chemical_formula_moiety         'Sn, Mg, 2(Na)'
_chemical_formula_structural     'Na2 Mg Sn'
_chemical_formula_sum            'Mg Na2 Sn'
_chemical_formula_weight         188.98
_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_date             12-01-23
_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                   5.0486(11)
_cell_length_b                   5.0486(11)
_cell_length_c                   10.095(2)
_cell_measurement_reflns_used    1796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      4.035
_cell_volume                     222.83(8)
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       5
_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       -12
_diffrn_reflns_number            2026
_diffrn_reflns_theta_full        27.26
_diffrn_reflns_theta_max         27.26
_diffrn_reflns_theta_min         4.035
_exptl_absorpt_coefficient_mu    5.840
_exptl_absorpt_correction_T_max  0.785831
_exptl_absorpt_correction_T_min  0.544959
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            silver-gray
_exptl_crystal_density_diffrn    2.816
_exptl_crystal_description       block
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.436
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0332P)^2^+0.2530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                115
_reflns_number_total             125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300184d_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        222.84(8)
_cod_database_code               4328980