Mixed Valence Europium Nitridosilicate Eu2SiN3
Martin Zeuner; Sandro Pagano; Philipp Matthes; Daniel Bichler; Dirk Johrendt; Thomas Harmening; Rainer Pöttgen; Wolfgang Schnick; Journal of the American Chemical Society 131 (2009) 11242–11248; doi:10.1021/ja9040237

data_4104838
_publ_contact_author
;
        Prof. Dr. Wolfgang Schnick
        Department Chemie und Biochemie
        Ludwig-Maximilians-Universitaet Muenchen
        Butenandtstrasse 5 - 13 (D)
        D 81377 Muenchen
        Germany
;
_publ_contact_author_email       Wolfgang.Schnick@uni-muenchen.de
_publ_contact_author_fax         '049 89 2180 77440'
_publ_contact_author_phone       '049 89 2180 77439'
_publ_section_title
;
 Mixed Valence Europium Nitridosilicate Eu2SiN3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11242
_journal_page_last               11248
_journal_paper_doi               10.1021/ja9040237
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'Eu2 N3 Si'
_chemical_formula_sum            'Eu2 N3 Si'
_chemical_formula_weight         374.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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            8
_cell_length_a                   5.4233(11)
_cell_length_b                   10.610(2)
_cell_length_c                   11.629(2)
_cell_measurement_reflns_used    5806
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.338
_cell_measurement_theta_min      3.134
_cell_volume                     669.1(2)
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7709
_diffrn_reflns_theta_full        34.36
_diffrn_reflns_theta_max         34.36
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    37.265
_exptl_absorpt_correction_T_max  0.225
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.426
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.354
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       0.00130(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0159
_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^)+(0.0000P)^2^+4.7600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0318
_refine_ls_wR_factor_ref         0.0320
_reflns_number_gt                749
_reflns_number_total             768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9040237_si_002.cif
_cod_data_source_block           mn300sad2
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               4104838