Synthesis, Crystal Structure, Magnetic Properties, and Stability of the Manganese-Rich "Mn3AlC" κ Phase.
Dierkes, Hannes; van Leusen, Jan; Bogdanovski, Dimitri; Dronskowski, Richard; Inorganic chemistry 56 (2017) 1045–1048; doi:10.1021/acs.inorgchem.6b02816

data_4345461
_publ_section_title
;
 Synthesis, Crystal Structure, Magnetic Properties, and Stability of the
 Manganese-Rich &quot;Mn3AlC&quot; \k Phase.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1045
_journal_page_last               1048
_journal_paper_doi               10.1021/acs.inorgchem.6b02816
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C0.97 Al0.89 Mn3.11'
_chemical_formula_weight         206.53
_chemical_name_common            'kappa manganese aluminum carbide'
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.875(2)
_cell_length_b                   3.875(2)
_cell_length_c                   3.875(2)
_cell_measurement_reflns_used    119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.38
_cell_measurement_theta_min      5.26
_cell_volume                     58.19(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            615
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.425
_diffrn_reflns_theta_min         5.262
_exptl_absorpt_coefficient_mu    16.511
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.894
_exptl_crystal_description       irregular
_exptl_crystal_F_000             95
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         44
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43
_reflns_number_total             44
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02816_si_002.cif
_cod_data_source_block           mn3alc
_cod_original_cell_volume        58.19(11)
_cod_database_code               4345461
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.289
_shelx_estimated_absorpt_t_max   0.391
_shelx_res_checksum              22114
_shelx_hkl_checksum              37725