Synthetic aenigmatite analog Na~2~(Mn~5.26~Na~0.74~)Ge~6~O~20~: structure and crystal chemical considerations
Redhammer, Günther J.; Roth, Georg; Topa, Dan; Amthauer, Georg; Acta Crystallographica Section C 64 (2008) i21–i26; doi:10.1107/S0108270107068011

data_2016499
_publ_section_title
;
 Synthetic aenigmatite analog Na~2~(Mn~5.26~Na~0.74~)Ge~6~O~20~:
 structure and crystal chemical considerations
;
_journal_coeditor_code           IZ3033
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i21
_journal_page_last               i26
_journal_paper_doi               10.1107/S0108270107068011
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_analytical     'Na2.73 Mn5.28 Ge6.01 O20'
_chemical_formula_iupac          'Na2 (Mn5.26 Na0.74) Ge6 O20'
_chemical_formula_moiety         'Ge6 Mn5.26 Na0.74 O20, 2(Na)'
_chemical_formula_sum            'Ge6 Mn5.26 Na2.74 O20'
_chemical_formula_weight         1107.49
_chemical_name_systematic
;
Disodium hexamanganese(II,III) germanate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.707(2)
_cell_angle_beta                 95.8090(10)
_cell_angle_gamma                124.367(5)
_cell_formula_units_Z            2
_cell_length_a                   10.5578(9)
_cell_length_b                   11.1532(7)
_cell_length_c                   9.1833(7)
_cell_measurement_reflns_used    8361
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.42
_cell_volume                     806.04(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART-Plus (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Version 3.0; Pennington, 1999)'
_computing_publication_material  'WinGX (Version 1.70.01; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_database_code_amcsd             0010341
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method
'rotation, \w-scans at 4 different \f positions'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9401
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.171
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'via equivalents using X-SHAPE (Stoe & Cie, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1027.4
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.035
_refine_ls_extinction_coef       0.00264(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                2545
_reflns_number_total             3400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            iz3033.cif
_cod_data_source_block           I
_cod_original_cell_volume        806.05(11)
_cod_database_code               2016499
_cod_database_fobs_code          2016499
_amcsd_formula_title             Na2(Mn5.26Na0.74)Ge6O20