(BiSe)1.23CrSe2 and (BiSe)1.22(Cr1.2Se2)2: Magnetic Anisotropy in the First Structurally Characterized Bi-Se-Cr Ternary Compounds.
Clarke, Samantha M.; Freedman, Danna E.; Inorganic chemistry 54 (2015) 2765–2771; doi:10.1021/ic5029178

data_4342499
_publ_section_title
;
 (BiSe)1.23CrSe2 and (BiSe)1.22(Cr1.2Se2)2: Magnetic Anisotropy in the
 First Structurally Characterized Bi-Se-Cr Ternary Compounds.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2765
_journal_page_last               2771
_journal_paper_doi               10.1021/ic5029178
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '0.13(Bi12 Cr10 Se32)'
_chemical_formula_sum            'Bi1.5 Cr1.25 Se4'
_chemical_formula_weight         694.31
_chemical_name_systematic        'Bismuth Chromium Selenide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2014-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.1706(19)
_cell_length_b                   17.748(5)
_cell_length_c                   11.474(4)
_cell_measurement_reflns_used    707
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      4.78
_cell_volume                     1251.7(7)
_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      250.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2564
_diffrn_reflns_av_unetI/netI     0.3584
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5563
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.344
_diffrn_reflns_theta_min         1.782
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    67.336
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1223 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.3720.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic grayish'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_density_diffrn    7.368
_exptl_crystal_F_000             2324
_exptl_crystal_preparation       'Solid state reaction'
_exptl_crystal_recrystallization_method 'Salt flux'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         9.981
_refine_diff_density_min         -6.812
_refine_diff_density_rms         1.207
_refine_ls_abs_structure_details
;
 Flack x determined using 201 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.38(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2368
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.3256
_refine_ls_R_factor_gt           0.1362
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3102
_refine_ls_wR_factor_ref         0.4516
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.845
_reflns_Friedel_fraction_max     0.828
_reflns_number_gt                686
_reflns_number_total             2368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5029178_si_002.cif
_cod_data_source_block           cm_5
_cod_depositor_comments
'Adding full bibliography for 4342497--4342502.cif.'
_cod_original_cell_volume        1251.8(7)
_cod_original_formula_sum        'Bi1.50 Cr1.25 Se4'
_cod_database_code               4342499
_shelxl_version_number           2013-3
_olex2_refinement_description
;
1. Others
 Fixed U12: Bi3(0) Bi7(-0) Se17(0)
 Fixed U23: Bi3(0) Bi7(0) Se17(0)
 Fixed Y: Bi3(0) Se4(0) Bi7(0) Se8(0) Se12(0) Se17(0) Cr1(0)
;
_shelx_res_checksum              559
_shelx_hkl_checksum              20902
_olex2_submission_special_instructions 'No special instructions were received'