Redetermination of Na~3~Hg~2~
Tkachuk, Andriy V.; Mar, Arthur; Acta Crystallographica Section E 62 (2006) i129–i130; doi:10.1107/S1600536806016102

data_2209338
_publ_section_title
;
 Redetermination of Na~3~Hg~2~
;
_journal_coeditor_code           WM2015
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i129
_journal_page_last               i130
_journal_paper_doi               10.1107/S1600536806016102
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Na3 Hg2'
_chemical_formula_structural     'Na3 Hg2'
_chemical_formula_sum            'Hg2 Na3'
_chemical_formula_weight         470.15
_chemical_name_common            'sodium mercury amalgam (3/2)'
_chemical_name_systematic        'trisodium dimercuride'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4587(5)
_cell_length_b                   8.4587(5)
_cell_length_c                   7.7078(4)
_cell_measurement_reflns_used    2343
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      32.78
_cell_measurement_theta_min      3.41
_cell_volume                     551.49(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7237
_diffrn_reflns_theta_full        33.08
_diffrn_reflns_theta_max         33.08
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    55.666
_exptl_absorpt_correction_T_max  0.06846
_exptl_absorpt_correction_T_min  0.00258
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2001)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    5.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.082
_refine_diff_density_max         3.162
_refine_diff_density_min         -1.889
_refine_ls_extinction_coef       0.0063(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+5.3809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                410
_reflns_number_total             600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2015.cif
_cod_data_source_block           I
_cod_database_code               2209338
_cod_database_fobs_code          2209338