Coexistence of Monochalocogen and Dichalocogen Ions in BiSe2 and BiS2 Crystals Prepared at High Pressure.
Yamamoto, Ayako; Hashizume, Daisuke; Bahramy, Mohammad Saeed; Tokura, Yoshinori; Inorganic chemistry 54 (2015) 4114–4119; doi:10.1021/acs.inorgchem.5b00349

data_4343169
_publ_section_title
;
 Coexistence of Monochalocogen and Dichalocogen Ions in BiSe2 and BiS2
 Crystals Prepared at High Pressure.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4114
_journal_page_last               4119
_journal_paper_doi               10.1021/acs.inorgchem.5b00349
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Bi S0.91 Se1.09'
_chemical_formula_sum            'Bi S0.91 Se1.09'
_chemical_formula_weight         324.10
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 127.401(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3670(12)
_cell_length_b                   4.1040(4)
_cell_length_c                   11.6772(13)
_cell_measurement_reflns_used    5918
_cell_measurement_temperature    300
_cell_measurement_theta_max      31.028
_cell_measurement_theta_min      2.195
_cell_volume                     623.10(11)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5918
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.028
_diffrn_reflns_theta_min         2.195
_exptl_absorpt_coefficient_mu    69.578
_exptl_absorpt_correction_T_max  0.02832
_exptl_absorpt_correction_T_min  0.00686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 MULABS
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.910
_exptl_crystal_description       needle
_exptl_crystal_F_000             1077
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.009
_refine_diff_density_max         2.641
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0562P)^2^+3.9359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                813
_reflns_number_total             1081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00349_si_002.cif
_cod_data_source_block           BiSeS
_cod_database_code               4343169
_shelx_estimated_absorpt_t_min   0.028
_shelx_estimated_absorpt_t_max   0.573
_shelxl_version_number           2013-3
_shelx_res_checksum              20266
_shelx_hkl_checksum              83017