Coordination preferences of the alkali cations sodium and caesium in the mixed-cationic Zintl ammoniate Cs~3.2~Na~0.8~Ge~9~·5.3NH~3~
Gärtner, Stefanie; Suchentrunk, Christof; Korber, Nikolaus; Acta Crystallographica Section C 70 (2014) 1036–1039; doi:10.1107/S2053229614021998

data_2019697
_publ_section_title
;
 Coordination preferences of the alkali cations sodium and caesium in the
 mixed-cationic Zintl ammoniate Cs~3.2~Na~0.8~Ge~9~&#x00B7;5.3NH~3~
;
_journal_coeditor_code           FN3177
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1036
_journal_page_last               1039
_journal_paper_doi               10.1107/S2053229614021998
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Cs3.2 Na0.8 Ge9 , 5.3N H3'
_chemical_formula_moiety         '(Cs+)3.2 (Na+)0.8 Ge9 4-', (NH3)5.3'
_chemical_formula_sum            'Cs3.2 Ge9 H15.89 N5.3 Na0.8'
_chemical_formula_weight         1187.75
_chemical_name_systematic
;
Tricaesium sodium nonagermanide--ammonia (1/5.3)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 90.060(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   13.535(5)
_cell_length_b                   18.982(5)
_cell_length_c                   19.080(5)
_cell_measurement_temperature    123(2)
_cell_volume                     4902(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      123.0(10)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47511
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.570
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
from crystal shape (X-AREA; Stoe & Cie, 2002)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                8165
_reflns_number_total             8906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3177sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019697.cif.'
_cod_original_formula_sum        'Cs3.20 Ge9 H15.89 N5.30 Na0.80'
_cod_database_code               2019697
_cod_database_fobs_code          2019697