Crystal structure of nonasodium lanthanum(III) bis[hexaselenodigermanate], Na~9~La[Ge~2~Se~6~]~2~
B. R. Martin; J. M. Knaust; P. K. Dorhout; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 294–294; doi:

data_8102901
_publ_section_title
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Crystal structure of nonasodium lanthanum(III) bis[hexaselenodigermanate], 
Na~9~La[Ge~2~Se~6~]~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              294
_journal_page_last               294
_journal_volume                  220
_journal_year                    2005
_chemical_formula_structural     'Na9 La [Ge2 Se6]2'
_chemical_formula_sum            'Ge4 La Na9 Se12'
_chemical_formula_weight         1583.70
_chemical_name_systematic
; 
nonasodium lanthanum(III) bis[hexaselenodigermante(III)]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.101(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   7.9743(12)
_cell_length_b                   12.3374(19)
_cell_length_c                   7.1142(11)
_cell_measurement_reflns_used    805
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.125
_cell_measurement_theta_min      2.996
_cell_volume                     668.97(18)
_computing_cell_refinement       'SMART, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'X-Seed (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2137
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    22.482
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.568833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were collected for decay and absorption using the program SADABS
based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    3.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0236P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                675
_reflns_number_total             851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409826.cff
_cod_data_source_block           Na9LaGe4Se12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'C 1 2/m1 '
_cod_original_formula_sum        'La Na9 Ge4 Se12'
_cod_database_code               8102901