Variants of the <i>X</i>-phase in the Mn‒Co‒Ge system
Shtender, Vitalii; Larsen, Simon R.; Sahlberg, Martin; Acta Crystallographica Section C 77 (2021) 176–180; doi:10.1107/S2053229621002370

data_2022340
_publ_section_title
;
 Variants of the <i>X</i>-phase in the Mn--Co--Ge system
;
_journal_coeditor_code           EF3015
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              176
_journal_page_last               180
_journal_paper_doi               10.1107/S2053229621002370
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'Mn28 Co32.32 Ge13.68'
_chemical_formula_sum            'Co32.32 Ge13.68 Mn28'
_chemical_formula_weight         4436.02
_chemical_name_systematic
;
Manganese cobalt germanide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.6208(12)
_cell_length_b                   15.6878(15)
_cell_length_c                   4.8338(5)
_cell_measurement_reflns_used    38733
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      46.877
_cell_measurement_theta_min      2.071
_cell_volume                     957.06(16)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg and Putz, 2006)
;
_computing_publication_material
;
FULLPROF (Rodriguez-Carvajal, 2001)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            38733
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         46.877
_diffrn_reflns_theta_min         2.071
_exptl_absorpt_coefficient_mu    32.928
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    7.697
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.257
_refine_diff_density_min         -1.675
_refine_ls_extinction_coef       0.00025(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         4648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+3.3753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                4313
_reflns_number_total             4648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3015sup1.cif
_cod_data_source_block           Mn14Co16.2Ge6.8
_cod_depositor_comments
'Adding full bibliography for 2022340--2022341.cif.'
_cod_database_code               2022340
_cod_database_fobs_code          2022340
_shelx_hkl_checksum              59243
_shelx_res_checksum              69369