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_2022341
_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          'Mn29.79 Co30.97 Ge13.25'
_chemical_formula_sum            'Co30.97 Ge13.25 Mn29.79'
_chemical_formula_weight         4422.90
_chemical_name_systematic
;
Manganese cobalt germanide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
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_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)
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_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22326
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.410
_diffrn_reflns_theta_min         2.070
_exptl_absorpt_coefficient_mu    32.539
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    7.662
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             2005
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.919
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0166P)^2^+1.7225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                3277
_reflns_number_total             3686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3015sup1.cif
_cod_data_source_block           Mn14.9Co15.5Ge6.6
_cod_depositor_comments
'Adding full bibliography for 2022340--2022341.cif.'
_cod_database_code               2022341
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