Crystal structure of Al2.95Cr0.59, a phase closely related to the η-phase in the binary Al–Cr system
Geng, Xu; Wen, Bin; Fan, Changzeng; IUCrData 5 (2020) x201412–; doi:10.1107/S2414314620014121

data_1559417
_publ_section_title
;
 Crystal structure of Al2.95Cr0.59, a phase closely related to the
 \h-phase in the binary Al--Cr system
;
_journal_coeditor_code           WM4139
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x201412
_journal_paper_doi               10.1107/S2414314620014121
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'Al2.95 Cr0.59'
_chemical_formula_weight         110.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 91.0610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            174
_cell_length_a                   17.7519(11)
_cell_length_b                   30.4850(11)
_cell_length_c                   17.7526(8)
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.29
_cell_volume                     9605.5(8)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17649
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.534
_diffrn_reflns_theta_min         2.295
_exptl_absorpt_coefficient_mu    3.965
_exptl_absorpt_correction_T_max  0.745211
_exptl_absorpt_correction_T_min  0.633216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            light
_exptl_crystal_density_diffrn    3.314
_exptl_crystal_description       graininess
_exptl_crystal_F_000             9130
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.571
_refine_ls_extinction_coef       0.000029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2017/1 (Sheldrick 2017)
;
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         8944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0253P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                6039
_reflns_number_total             8944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4139sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559417
_cod_database_fobs_code          1559417
_shelx_hkl_checksum              61756
_shelx_res_checksum              67200