Crystal structure of octastrontium bistrinitridomanganate(IV) trinitridomanganate(III), Sr8[MnIVN3]2[MnIIIN3]
Joanna Katarzyna Bendyna; Peter Höhn; Rüdiger Kniep; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 185–; doi:

data_8102989
_publ_section_title
;
 Crystal structure of octastrontium bistrinitridomanganate(IV)
 trinitridomanganate(III), Sr8[MnIVN3]2[MnIIIN3]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              185
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'Mn3 N9 Sr8'
_chemical_formula_weight         495.94
_chemical_name_systematic
; 
Octastrontium bis [trinitridomanganate(IV)] [trinitridomanganate(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.163(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.5978(17)
_cell_length_b                   10.6686(17)
_cell_length_c                   18.943(3)
_cell_measurement_reflns_used    183
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.1
_cell_measurement_theta_min      4.7
_cell_volume                     1474.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15501
_diffrn_reflns_theta_full        60
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    31.147
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          .070
_exptl_crystal_size_mid          .065
_exptl_crystal_size_min          .056
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       0.00000(3)
_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   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0252P)^2^+1.6431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                2074
_reflns_number_total             3365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409951.cff
_cod_data_source_block           Sr8Mn3N9
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8102989