Li~24~[MnN~3~]~3~N~2~ and Li~5~[(Li~1-x~Mn~x~)N]~3~, Two Intermediates in the Decomposition Path of Li~7~[MnN~4~] to Li~2~[(Li~1-x~Mn~x~)N]: An Experimental and Theoretical Study
Niewa, R.; Hochrein, O.; Schnelle, W.; Wagner, F.R.; Kniep, R.; Inorganic Chemistry 40 (2001) 5215–5222; doi:10.1021/ic010412o

data_4320309
_publ_section_title
;
 Li~24~[MnN~3~]~3~N~2~ and Li~5~[(Li~1-x~Mn~x~)N]~3~, Two Intermediates in
 the Decomposition Path of Li~7~[MnN~4~] to Li~2~[(Li~1-x~Mn~x~)N]:
 An Experimental and Theoretical Study
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5215
_journal_page_last               5222
_journal_paper_doi               10.1021/ic010412o
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         Li7[MnN4]
_chemical_formula_sum            'Li7 Mn N4'
_chemical_formula_weight         159.56
_chemical_name_systematic        'Heptalithium tetranitridomanganate(V)'
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_atom_sites_solution_hydrogens   geom
_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                   9.5602(10)
_cell_length_b                   9.5602(10)
_cell_length_c                   9.5602(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     873.78(16)
_computing_cell_refinement       'xscan, Siemens'
_computing_data_collection       'xscan, Siemens'
_computing_data_reduction        'xscan, Siemens'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       omega/2theta
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1747
_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             592
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(9)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.1757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                260
_reflns_number_total             305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010412o_1.cif
_cod_data_source_block           li7mnn4
_cod_database_code               4320309