#------------------------------------------------------------------------------
#$Date: 2022-09-14 19:38:48 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/20/2212047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212047
loop_
_publ_author_name
'Cheviré, François'
'DiSalvo, Francis J.'
_publ_section_title
;
Na₂ZnGe
;
_journal_coeditor_code           BR2027
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m62
_journal_page_last               m63
_journal_paper_doi               10.1107/S1600536807003972
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Na2 Zn Ge'
_chemical_formula_structural     'Na2 Zn Ge'
_chemical_formula_sum            'Ge Na2 Zn'
_chemical_formula_weight         183.94
_chemical_name_common            'disodium zinc germanide'
_chemical_name_systematic
;
disodium zinc germanide
;
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c 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            4
_cell_length_a                   9.1922(12)
_cell_length_b                   7.4198(9)
_cell_length_c                   5.5002(7)
_cell_measurement_reflns_used    506
_cell_measurement_temperature    167.0(10)
_cell_measurement_theta_max      36.32
_cell_measurement_theta_min      3.53
_cell_volume                     375.14(8)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Brucker, 2003)'
_computing_data_reduction        'SAINT-Plus (Brucker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      167(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker X8 APEX-II 4K CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2315
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    14.365
_exptl_absorpt_correction_T_max  0.3175
_exptl_absorpt_correction_T_min  0.2013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    3.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.452
_refine_diff_density_min         -1.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0157
_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/[σ²(Fo²)+(0.0139P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0329
_refine_ls_wR_factor_ref         0.0334
_reflns_number_gt                459
_reflns_number_total             506
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2027.cif
_cod_database_code               2212047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ge Ge1 0.5000 0.26858(3) 0.2500 0.00887(6) Uani d S 1
Zn Zn2 0.5000 0.0000 0.0000 0.01050(7) Uani d S 1
Na Na3 0.17479(7) 0.14055(8) 0.2500 0.01569(13) Uani d S 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Zn2 Ge1 Zn2 . 2_655 69.211(11)
Zn2 Ge1 Na3 . . 75.565(10)
Zn2 Ge1 Na3 2_655 . 75.565(10)
Zn2 Ge1 Na3 . 11_655 75.565(10)
Zn2 Ge1 Na3 2_655 11_655 75.565(10)
Na3 Ge1 Na3 . 11_655 144.74(2)
Zn2 Ge1 Na3 . 5 135.343(8)
Zn2 Ge1 Na3 2_655 5 135.343(8)
Na3 Ge1 Na3 . 5 137.84(2)
Na3 Ge1 Na3 11_655 5 77.424(11)
Zn2 Ge1 Na3 . 15 135.343(8)
Zn2 Ge1 Na3 2_655 15 135.343(8)
Na3 Ge1 Na3 . 15 77.424(11)
Na3 Ge1 Na3 11_655 15 137.84(2)
Na3 Ge1 Na3 5 15 60.41(2)
Zn2 Ge1 Na3 . 7_556 130.556(13)
Zn2 Ge1 Na3 2_655 7_556 71.984(12)
Na3 Ge1 Na3 . 7_556 122.212(11)
Na3 Ge1 Na3 11_655 7_556 65.945(13)
Na3 Ge1 Na3 5 7_556 64.706(14)
Na3 Ge1 Na3 15 7_556 93.975(14)
Zn2 Ge1 Na3 . 13 71.984(12)
Zn2 Ge1 Na3 2_655 13 130.556(13)
Na3 Ge1 Na3 . 13 65.945(13)
Na3 Ge1 Na3 11_655 13 122.212(11)
Na3 Ge1 Na3 5 13 93.975(14)
Na3 Ge1 Na3 15 13 64.706(14)
Na3 Ge1 Na3 7_556 13 156.10(2)
Zn2 Ge1 Na3 . 13_556 130.556(13)
Zn2 Ge1 Na3 2_655 13_556 71.984(12)
Na3 Ge1 Na3 . 13_556 65.945(13)
Na3 Ge1 Na3 11_655 13_556 122.212(11)
Na3 Ge1 Na3 5 13_556 93.975(14)
Na3 Ge1 Na3 15 13_556 64.706(14)
Na3 Ge1 Na3 7_556 13_556 59.14(2)
Na3 Ge1 Na3 13 13_556 115.28(2)
Zn2 Ge1 Na3 . 7 71.984(12)
Zn2 Ge1 Na3 2_655 7 130.556(13)
Na3 Ge1 Na3 . 7 122.212(11)
Na3 Ge1 Na3 11_655 7 65.945(13)
Na3 Ge1 Na3 5 7 64.706(14)
Na3 Ge1 Na3 15 7 93.975(14)
Na3 Ge1 Na3 7_556 7 115.28(2)
Na3 Ge1 Na3 13 7 59.14(2)
Na3 Ge1 Na3 13_556 7 156.10(2)
Ge1 Zn2 Ge1 9_655 . 180.000(6)
Ge1 Zn2 Zn2 9_655 2_655 124.605(5)
Ge1 Zn2 Zn2 . 2_655 55.395(6)
Ge1 Zn2 Zn2 9_655 2_654 55.395(6)
Ge1 Zn2 Zn2 . 2_654 124.605(6)
Zn2 Zn2 Zn2 2_655 2_654 180.0
Ge1 Zn2 Na3 9_655 7 114.552(10)
Ge1 Zn2 Na3 . 7 65.448(10)
Zn2 Zn2 Na3 2_655 7 113.827(5)
Zn2 Zn2 Na3 2_654 7 66.173(5)
Ge1 Zn2 Na3 9_655 15_545 65.448(10)
Ge1 Zn2 Na3 . 15_545 114.552(10)
Zn2 Zn2 Na3 2_655 15_545 66.173(5)
Zn2 Zn2 Na3 2_654 15_545 113.827(5)
Na3 Zn2 Na3 7 15_545 180.000(13)
Ge1 Zn2 Na3 9_655 13 114.552(10)
Ge1 Zn2 Na3 . 13 65.448(10)
Zn2 Zn2 Na3 2_655 13 113.827(5)
Zn2 Zn2 Na3 2_654 13 66.173(5)
Na3 Zn2 Na3 7 13 56.33(2)
Na3 Zn2 Na3 15_545 13 123.67(2)
Ge1 Zn2 Na3 9_655 5_545 65.448(10)
Ge1 Zn2 Na3 . 5_545 114.552(10)
Zn2 Zn2 Na3 2_655 5_545 66.173(5)
Zn2 Zn2 Na3 2_654 5_545 113.827(5)
Na3 Zn2 Na3 7 5_545 123.67(2)
Na3 Zn2 Na3 15_545 5_545 56.33(2)
Na3 Zn2 Na3 13 5_545 180.00(2)
Ge1 Zn2 Na3 9_655 3 61.647(10)
Ge1 Zn2 Na3 . 3 118.353(10)
Zn2 Zn2 Na3 2_655 3 113.476(5)
Zn2 Zn2 Na3 2_654 3 66.524(5)
Na3 Zn2 Na3 7 3 118.986(12)
Na3 Zn2 Na3 15_545 3 61.014(12)
Na3 Zn2 Na3 13 3 70.549(10)
Na3 Zn2 Na3 5_545 3 109.451(10)
Ge1 Zn2 Na3 9_655 11_655 118.353(10)
Ge1 Zn2 Na3 . 11_655 61.647(10)
Zn2 Zn2 Na3 2_655 11_655 66.524(5)
Zn2 Zn2 Na3 2_654 11_655 113.476(5)
Na3 Zn2 Na3 7 11_655 61.014(12)
Na3 Zn2 Na3 15_545 11_655 118.986(12)
Na3 Zn2 Na3 13 11_655 109.451(10)
Na3 Zn2 Na3 5_545 11_655 70.549(10)
Na3 Zn2 Na3 3 11_655 180.0
Ge1 Zn2 Na3 9_655 9_655 61.647(10)
Ge1 Zn2 Na3 . 9_655 118.353(10)
Zn2 Zn2 Na3 2_655 9_655 113.476(5)
Zn2 Zn2 Na3 2_654 9_655 66.524(6)
Na3 Zn2 Na3 7 9_655 70.549(10)
Na3 Zn2 Na3 15_545 9_655 109.451(10)
Na3 Zn2 Na3 13 9_655 118.986(12)
Na3 Zn2 Na3 5_545 9_655 61.014(12)
Na3 Zn2 Na3 3 9_655 120.005(17)
Na3 Zn2 Na3 11_655 9_655 59.995(17)
Ge1 Zn2 Na3 9_655 . 118.353(10)
Ge1 Zn2 Na3 . . 61.647(10)
Zn2 Zn2 Na3 2_655 . 66.524(5)
Zn2 Zn2 Na3 2_654 . 113.476(6)
Na3 Zn2 Na3 7 . 109.451(10)
Na3 Zn2 Na3 15_545 . 70.549(10)
Na3 Zn2 Na3 13 . 61.014(12)
Na3 Zn2 Na3 5_545 . 118.986(12)
Na3 Zn2 Na3 3 . 59.995(17)
Na3 Zn2 Na3 11_655 . 120.005(17)
Na3 Zn2 Na3 9_655 . 180.00(2)
Ge1 Na3 Ge1 . 5_445 137.84(2)
Ge1 Na3 Na3 . 11 162.370(12)
Ge1 Na3 Na3 5_445 11 59.794(12)
Ge1 Na3 Ge1 . 13 114.055(13)
Ge1 Na3 Ge1 5_445 13 86.025(14)
Na3 Na3 Ge1 11 13 60.428(11)
Ge1 Na3 Ge1 . 13_556 114.055(13)
Ge1 Na3 Ge1 5_445 13_556 86.025(14)
Na3 Na3 Ge1 11 13_556 60.428(11)
Ge1 Na3 Ge1 13 13_556 115.28(2)
Ge1 Na3 Zn2 . 6 102.272(18)
Ge1 Na3 Zn2 5_445 6 116.084(19)
Na3 Na3 Zn2 11 6 61.834(11)
Ge1 Na3 Zn2 13 6 86.906(16)
Ge1 Na3 Zn2 13_556 6 42.567(7)
Ge1 Na3 Zn2 . 5_455 102.272(18)
Ge1 Na3 Zn2 5_445 5_455 116.084(19)
Na3 Na3 Zn2 11 5_455 61.834(11)
Ge1 Na3 Zn2 13 5_455 42.567(7)
Ge1 Na3 Zn2 13_556 5_455 86.906(16)
Zn2 Na3 Zn2 6 5_455 47.655(11)
Ge1 Na3 Na3 . 3 100.545(4)
Ge1 Na3 Na3 5_445 3 58.518(16)
Na3 Na3 Na3 11 3 90.0
Ge1 Na3 Na3 13 3 56.776(9)
Ge1 Na3 Na3 13_556 3 142.96(2)
Zn2 Na3 Na3 6 3 142.691(13)
Zn2 Na3 Na3 5_455 3 98.720(12)
Ge1 Na3 Na3 . 3_556 100.545(4)
Ge1 Na3 Na3 5_445 3_556 58.518(16)
Na3 Na3 Na3 11 3_556 90.0
Ge1 Na3 Na3 13 3_556 142.96(2)
Ge1 Na3 Na3 13_556 3_556 56.776(9)
Zn2 Na3 Na3 6 3_556 98.720(12)
Zn2 Na3 Na3 5_455 3_556 142.691(13)
Na3 Na3 Na3 3 3_556 105.65(3)
Ge1 Na3 Zn2 . 2_655 42.788(10)
Ge1 Na3 Zn2 5_445 2_655 100.057(17)
Na3 Na3 Zn2 11 2_655 150.003(9)
Ge1 Na3 Zn2 13 2_655 145.738(13)
Ge1 Na3 Zn2 13_556 2_655 98.828(10)
Zn2 Na3 Zn2 6 2_655 118.986(12)
Zn2 Na3 Zn2 5_455 2_655 143.75(2)
Na3 Na3 Zn2 3 2_655 97.750(16)
Na3 Na3 Zn2 3_556 2_655 60.003(8)
Ge1 Na3 Zn2 . . 42.788(10)
Ge1 Na3 Zn2 5_445 . 100.057(17)
Na3 Na3 Zn2 11 . 150.003(8)
Ge1 Na3 Zn2 13 . 98.828(10)
Ge1 Na3 Zn2 13_556 . 145.738(13)
Zn2 Na3 Zn2 6 . 143.75(2)
Zn2 Na3 Zn2 5_455 . 118.986(12)
Na3 Na3 Zn2 3 . 60.003(8)
Na3 Na3 Zn2 3_556 . 97.750(16)
Zn2 Na3 Zn2 2_655 . 46.951(11)
Ge1 Na3 Na3 . 13_556 58.669(18)
Ge1 Na3 Na3 5_445 13_556 127.099(17)
Na3 Na3 Na3 11 13_556 113.409(19)
Ge1 Na3 Na3 13 13_556 140.08(3)
Ge1 Na3 Na3 13_556 13_556 55.385(12)
Zn2 Na3 Na3 6 13_556 60.175(17)
Zn2 Na3 Na3 5_455 13_556 98.11(3)
Na3 Na3 Na3 3 13_556 155.73(2)
Na3 Na3 Na3 3_556 13_556 69.660(9)
Zn2 Na3 Na3 2_655 13_556 58.812(17)
Zn2 Na3 Na3 . 13_556 96.41(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ge1 Zn2 . 2.4212(3)
Ge1 Zn2 2_655 2.4212(3)
Ge1 Na3 . 3.1367(7)
Ge1 Na3 11_655 3.1367(7)
Ge1 Na3 5 3.1935(7)
Ge1 Na3 15 3.1935(7)
Ge1 Na3 7_556 3.2556(5)
Ge1 Na3 13 3.2556(5)
Ge1 Na3 13_556 3.2556(5)
Ge1 Na3 7 3.2556(5)
Zn2 Ge1 9_655 2.4212(3)
Zn2 Zn2 2_655 2.7501(4)
Zn2 Zn2 2_654 2.7501(4)
Zn2 Na3 7 3.4037(6)
Zn2 Na3 15_545 3.4037(6)
Zn2 Na3 13 3.4037(6)
Zn2 Na3 5_545 3.4037(6)
Zn2 Na3 3 3.4518(7)
Zn2 Na3 11_655 3.4518(7)
Zn2 Na3 9_655 3.4518(7)
Zn2 Na3 . 3.4518(7)
Na3 Ge1 5_445 3.1935(7)
Na3 Na3 11 3.2134(13)
Na3 Ge1 13 3.2556(5)
Na3 Ge1 13_556 3.2556(5)
Na3 Zn2 6 3.4037(6)
Na3 Zn2 5_455 3.4037(6)
Na3 Na3 3 3.4515(8)
Na3 Na3 3_556 3.4515(8)
Na3 Zn2 2_655 3.4518(7)
Na3 Na3 13_556 3.4804(8)
