Sr11Ge4N6: a new nitride composed of [GeN2Sr7]4+ antiperovskite-type slabs and [Sr4Ge]4+ layers, separated by sheets of bent [GeIIN2]4? ions
G�l, Zolt�n A.; Clarke, Simon J.; Chemical Communications  (2005) 728–730; doi:10.1039/b413534b

data_7111481
_publ_section_title
;
 Sr11Ge4N6: a new nitride composed of [GeN2Sr7]4+ antiperovskite-type
 slabs and [Sr4Ge]4+ layers, separated by sheets of bent [GeIIN2]4? ions
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              728
_journal_page_last               730
_journal_paper_doi               10.1039/b413534b
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Ge4 N6 Sr11'
_chemical_formula_sum            'Ge4 N6 Sr11'
_chemical_formula_weight         1338.24
_chemical_name_common            'Strontium Germanium Nitride'
_chemical_name_systematic
;
?
;
_space_group_IT_number           125
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      125
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2779(10)
_cell_length_b                   7.2779(10)
_cell_length_c                   18.681(4)
_cell_measurement_reflns_used    42261
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      5.097
_cell_measurement_wavelength     0.71073
_cell_volume                     989.5(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0526025
_diffrn_orient_matrix_UB_12      -0.0148218
_diffrn_orient_matrix_UB_13      -0.0491101
_diffrn_orient_matrix_UB_21      0.1253159
_diffrn_orient_matrix_UB_22      0.0156449
_diffrn_orient_matrix_UB_23      -0.0210870
_diffrn_orient_matrix_UB_31      0.0201932
_diffrn_orient_matrix_UB_32      -0.1356997
_diffrn_orient_matrix_UB_33      0.0029329
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.02
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26697
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         5.14
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    35.33800
_exptl_absorpt_correction_T_max  0.2924
_exptl_absorpt_correction_T_min  0.1202
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.00065(10)
_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   1.191
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.8700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                652
_reflns_number_total             726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413534bsup1.cif
_cod_data_source_block           compound
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_database_code               7111481
_exptl_absorpt_correction_t_ave  0.2179