KMnCuTe2: a layered antiferromagnetic semiconductor with long metal–metal distance
Sun, Fan; Liu, Zhao; Lin, Jiawei; Deng, Jun; Guo, Zhongnan; Yuan, Wenxia; RSC Advances 12 (2022) 29003–29009; doi:10.1039/D2RA04789F

data_7245656
_publ_section_title
;
 KMnCuTe2: a layered antiferromagnetic semiconductor with long
 metal--metal distance
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              29003
_journal_page_last               29009
_journal_paper_doi               10.1039/D2RA04789F
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'Cu0.97 K Mn1.03 Te2'
_chemical_formula_sum            'Cu0.97 K Mn1.03 Te2'
_chemical_formula_weight         412.52
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_primary     direct
_audit_block_doi                 10.25505/fiz.icsd.cc2cmrxp
_audit_creation_date             2019-05-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-30 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.3115(7)
_cell_length_b                   4.3115(7)
_cell_length_c                   14.936(2)
_cell_measurement_reflns_used    1547
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.948
_cell_measurement_theta_min      4.921
_cell_volume                     277.65(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'Bruker CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1097
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.948
_diffrn_reflns_theta_min         2.728
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    16.932
_exptl_absorpt_correction_T_max  293
_exptl_absorpt_correction_T_min  293
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.935
_exptl_crystal_description       flake
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.667
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0317P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                128
_reflns_number_total             130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra04789f2.cif
_cod_data_source_block           mo_20190417_bkd_1_2_0m
_cod_original_cell_volume        277.64(10)
_cod_database_code               7245656
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Shared sites
{Cu1, Mn1}
2. Uiso/Uaniso restraints and constraints
Uanis(Cu1) = Uanis(Mn1)
3. Others
 Sof(Cu1)=0.125*(1-FVAR(2))
 Sof(Mn1)=0.125*FVAR(2)
;
_shelx_res_checksum              29635
_olex2_submission_special_instructions 'No special instructions were received'