An Ordered Assembly of Filled Nanoscale Tubules of Europium Seleno-silicate in the Crystal Structure of a Quaternary Compound
Amitava Choudhury; Peter K. Dorhout; Journal of the American Chemical Society 129 (2007) 9270–9271; doi:10.1021/ja073335q

data_4109746
_publ_section_title
;
 An Ordered Assembly of Filled Nanoscale Tubules of Europium
 Seleno-silicate in the Crystal Structure of a Quaternary Compound
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9270
_journal_page_last               9271
_journal_paper_doi               10.1021/ja073335q
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'Eu Na2 Se4 Si'
_chemical_formula_weight         541.87
_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                   24.3978(15)
_cell_length_b                   24.3978(15)
_cell_length_c                   7.1468(9)
_cell_measurement_reflns_used    1977
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.89
_cell_volume                     3684.2(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11130
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    25.592
_exptl_absorpt_correction_T_max  0.3590
_exptl_absorpt_correction_T_min  0.1040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    4.396
_exptl_crystal_description       plate
_exptl_crystal_F_000             4230
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.206
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0173P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                1816
_reflns_number_total             2018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073335qsi20070510_094847.cif
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4109746