Na1.515EuGeS4, A Three-Dimensional Crystalline Assembly of Empty Nanotubules Constructed with Europium(II/III) Mixed Valence Ions
Amitava Choudhury; Fernande Grandjean; Gary J. Long; Peter K. Dorhout; Inorganic Chemistry 51 (2012) 11779–11786; doi:10.1021/ic301724v

data_4330907
_publ_section_title
;
 Na1.515EuGeS4, A Three-Dimensional Crystalline Assembly of Empty
 Nanotubules Constructed with Europium(II/III) Mixed Valence Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11779
_journal_page_last               11786
_journal_paper_doi               10.1021/ic301724v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Eu Ge Na1.515 S4'
_chemical_formula_weight         387.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   none
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   23.322(3)
_cell_length_b                   23.322(3)
_cell_length_c                   6.8385(16)
_cell_measurement_reflns_used    1724
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      3.03
_cell_volume                     3221.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.1070
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9211
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    14.017
_exptl_absorpt_correction_T_max  0.3647
_exptl_absorpt_correction_T_min  0.1024
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'HABITUS, W. Herrendorf, Univ. Giessen, 1995'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    3.597
_exptl_crystal_description       needle
_exptl_crystal_F_000             3162
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.320
_refine_diff_density_min         -2.002
_refine_diff_density_rms         0.336
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1694
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                1321
_reflns_number_total             1694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301724v_si_002.cif
_cod_data_source_block           absnu
_cod_original_cell_volume        3221.2(9)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4330907