(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_4342501
_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         '0.5(Cr4.89 Se8)'
_chemical_formula_sum            'Cr2.3 Se4'
_chemical_formula_weight         435.31
_chemical_name_systematic        'Bismuth chromium selenide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2014-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.535(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2049(4)
_cell_length_b                   3.5980(3)
_cell_length_c                   17.2352(12)
_cell_measurement_reflns_used    1406
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      67.29
_cell_measurement_theta_min      10.33
_cell_volume                     384.05(5)
_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    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      249.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.481
_diffrn_measured_fraction_theta_max 0.546
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.481
_diffrn_reflns_Laue_measured_fraction_max 0.546
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1239
_diffrn_reflns_point_group_measured_fraction_full 0.481
_diffrn_reflns_point_group_measured_fraction_max 0.546
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         63.620
_diffrn_reflns_theta_min         14.347
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    47.358
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.3608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1300 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.4792.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            metallic
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_density_diffrn    3.764
_exptl_crystal_description       plate
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.801
_refine_diff_density_min         -4.694
_refine_diff_density_rms         0.760
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         201
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.1318
_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^)+(0.1445P)^2^+200.7711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3160
_refine_ls_wR_factor_ref         0.3185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                188
_reflns_number_total             201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5029178_si_002.cif
_cod_data_source_block           c2m
_cod_depositor_comments
'Adding full bibliography for 4342497--4342502.cif.'
_cod_original_formula_sum        'Cr2.30 Se4'
_cod_database_code               4342501
_shelxl_version_number           2013-3
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_shelx_res_checksum              67953
_shelx_hkl_checksum              37643
_olex2_submission_special_instructions 'No special instructions were received'