Li14Ln5[Si11N19O5]O2F2 with Ln = Ce, Nd - Representatives of a Family of Potential Lithium Ion Conductors
Saskia Lupart; Giuliano Gregori; Joachim Maier; Wolfgang Schnick; Journal of the American Chemical Society 134 (2012) 10132–10137; doi:10.1021/ja302255d

data_4118077
_publ_contact_author_address
;  Department of Chemistry
   Ludwig-Maximilians-Universitaet Muenchen
   Butenandtstr. 5-13 (D)
   D-81377 Muenchen, Germany
;
_publ_contact_author_email       wolfgang.schnick@uni-muenchen.de
_publ_contact_author_fax         +49/89/2180-77440
_publ_contact_author_name        'Prof. Dr. Wolfgang Schnick'
_publ_contact_author_phone       +49/89/2180-77436
_publ_section_title
;
 Li14Ln5[Si11N19O5]O2F2 with Ln = Ce, Nd - Representatives of a Family of
 Potential Lithium Ion Conductors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10132
_journal_page_last               10137
_journal_paper_doi               10.1021/ja302255d
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'F2 Li14 N19 Nd5 O7 Si11'
_chemical_formula_weight         1543.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.126(3)
_cell_length_b                   7.6155(15)
_cell_length_c                   10.123(2)
_cell_measurement_reflns_used    3936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.3
_cell_volume                     1320.3(4)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Stoe IPDS 1'
_diffrn_measurement_method       \w-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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10825
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.247
_exptl_absorpt_correction_T_max  0.123
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP (Shgeldrick, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.883
_exptl_crystal_description       block
_exptl_crystal_F_000             1406
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.108
_refine_diff_density_min         -2.505
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0574P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                1047
_reflns_number_total             1589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302255d_si_003.cif
_cod_data_source_block           Li14Nd5[Si4N19O5]O2F2
_cod_original_cell_volume        1320.3(5)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4118077