#------------------------------------------------------------------------------
#$Date: 2015-06-04 13:59:15 +0300 (Thu, 04 Jun 2015) $
#$Revision: 137924 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/31/4343169.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4343169
loop_
_publ_author_name
'Yamamoto, Ayako'
'Hashizume, Daisuke'
'Bahramy, Mohammad Saeed'
'Tokura, Yoshinori'
_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       ω-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/[σ²(Fo²)+(0.0562P)²+3.9359P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            ic5b00349_si_002.cif
_cod_data_source_block           BiSeS
_cod_database_code               4343169
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.028
_shelx_estimated_absorpt_t_max   0.573
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Bi1 Bi 0.70141(5) 0.0000 0.09850(7) 0.0492(2) Uani 1 2 d S T P
Se1 Se 0.53498(15) 0.5000 -0.0615(2) 0.0492(7) Uani 0.824(14) 2 d S T P
Se2 Se 0.65381(18) 0.0000 -0.1649(3) 0.0432(8) Uani 0.479(14) 2 d S T P
S1 S 0.53498(15) 0.5000 -0.0615(2) 0.0492(7) Uani 0.176(14) 2 d S T P
S2 S 0.65381(18) 0.0000 -0.1649(3) 0.0432(8) Uani 0.521(14) 2 d S T P
Bi2 Bi 0.38951(5) 0.0000 -0.39105(8) 0.0511(2) Uani 1 2 d S T P
Se3 Se 0.2122(2) 0.0000 -0.6548(3) 0.0440(9) Uani 0.328(14) 2 d S T P
Se4 Se 0.41744(18) -0.5000 -0.5416(3) 0.0448(8) Uani 0.545(13) 2 d S T P
S3 S 0.2122(2) 0.0000 -0.6548(3) 0.0440(9) Uani 0.672(14) 2 d S T P
S4 S 0.41744(18) -0.5000 -0.5416(3) 0.0448(8) Uani 0.455(13) 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Se2 Bi1 S2 85.79(6) . 7_655
Se2 Bi1 Se2 85.79(6) . 7_655
S2 Bi1 Se2 0.00(9) 7_655 7_655
Se2 Bi1 S2 85.79(6) . 7_645
S2 Bi1 S2 91.59(7) 7_655 7_645
Se2 Bi1 S2 91.59(7) 7_655 7_645
Se2 Bi1 Se2 85.79(6) . 7_645
S2 Bi1 Se2 91.59(7) 7_655 7_645
Se2 Bi1 Se2 91.59(7) 7_655 7_645
S2 Bi1 Se2 0.00(12) 7_645 7_645
Se2 Bi1 Se1 76.29(6) . .
S2 Bi1 Se1 88.13(5) 7_655 .
Se2 Bi1 Se1 88.13(5) 7_655 .
S2 Bi1 Se1 162.06(7) 7_645 .
Se2 Bi1 Se1 162.06(7) 7_645 .
Se2 Bi1 S1 76.29(6) . 1_545
S2 Bi1 S1 162.06(7) 7_655 1_545
Se2 Bi1 S1 162.06(7) 7_655 1_545
S2 Bi1 S1 88.13(5) 7_645 1_545
Se2 Bi1 S1 88.13(5) 7_645 1_545
Se1 Bi1 S1 86.68(6) . 1_545
Se2 Bi1 Se1 76.29(6) . 1_545
S2 Bi1 Se1 162.06(7) 7_655 1_545
Se2 Bi1 Se1 162.06(7) 7_655 1_545
S2 Bi1 Se1 88.13(5) 7_645 1_545
Se2 Bi1 Se1 88.13(5) 7_645 1_545
Se1 Bi1 Se1 86.68(6) . 1_545
S1 Bi1 Se1 0.00(16) 1_545 1_545
S1 Se1 Se1 0.00(6) 5_665 5_665
S1 Se1 Bi1 102.61(9) 5_665 .
Se1 Se1 Bi1 102.61(9) 5_665 .
S1 Se1 Bi1 102.61(9) 5_665 1_565
Se1 Se1 Bi1 102.61(9) 5_665 1_565
Bi1 Se1 Bi1 86.68(6) . 1_565
Bi1 Se2 Bi1 94.21(6) . 7_655
Bi1 Se2 Bi1 94.21(6) . 7_645
Bi1 Se2 Bi1 91.59(7) 7_655 7_645
Se3 Bi2 S3 82.42(8) . 7_544
Se3 Bi2 Se3 82.42(8) . 7_544
S3 Bi2 Se3 0.00(10) 7_544 7_544
Se3 Bi2 S3 82.42(8) . 7_554
S3 Bi2 S3 90.48(8) 7_544 7_554
Se3 Bi2 S3 90.48(8) 7_544 7_554
Se3 Bi2 Se3 82.42(8) . 7_554
S3 Bi2 Se3 90.48(8) 7_544 7_554
Se3 Bi2 Se3 90.48(8) 7_544 7_554
S3 Bi2 Se3 0.00(12) 7_554 7_554
Se3 Bi2 Se4 76.21(7) . .
S3 Bi2 Se4 86.03(5) 7_544 .
Se3 Bi2 Se4 86.03(5) 7_544 .
S3 Bi2 Se4 158.62(7) 7_554 .
Se3 Bi2 Se4 158.62(7) 7_554 .
Se3 Bi2 S4 76.21(7) . 1_565
S3 Bi2 S4 158.62(7) 7_544 1_565
Se3 Bi2 S4 158.62(7) 7_544 1_565
S3 Bi2 S4 86.03(5) 7_554 1_565
Se3 Bi2 S4 86.03(5) 7_554 1_565
Se4 Bi2 S4 89.57(7) . 1_565
Se3 Bi2 Se4 76.21(7) . 1_565
S3 Bi2 Se4 158.62(7) 7_544 1_565
Se3 Bi2 Se4 158.62(7) 7_544 1_565
S3 Bi2 Se4 86.03(5) 7_554 1_565
Se3 Bi2 Se4 86.03(5) 7_554 1_565
Se4 Bi2 Se4 89.57(7) . 1_565
S4 Bi2 Se4 0.00(10) 1_565 1_565
Bi2 Se3 Bi2 97.58(8) . 7_544
Bi2 Se3 Bi2 97.58(8) . 7_554
Bi2 Se3 Bi2 90.48(8) 7_544 7_554
S4 Se4 Se4 0.00(12) 5_644 5_644
S4 Se4 Bi2 109.11(10) 5_644 .
Se4 Se4 Bi2 109.11(10) 5_644 .
S4 Se4 Bi2 109.11(10) 5_644 1_545
Se4 Se4 Bi2 109.11(10) 5_644 1_545
Bi2 Se4 Bi2 89.57(7) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Se2 2.676(3) .
Bi1 S2 2.8626(17) 7_655
Bi1 Se2 2.8626(17) 7_655
Bi1 S2 2.8626(17) 7_645
Bi1 Se2 2.8626(17) 7_645
Bi1 Se1 2.9898(15) .
Bi1 S1 2.9898(15) 1_545
Bi1 Se1 2.9898(15) 1_545
Se1 S1 2.317(4) 5_665
Se1 Se1 2.317(4) 5_665
Se1 Bi1 2.9898(15) 1_565
Se2 Bi1 2.8626(17) 7_655
Se2 Bi1 2.8626(17) 7_645
Bi2 Se3 2.655(3) .
Bi2 S3 2.890(2) 7_544
Bi2 Se3 2.890(2) 7_544
Bi2 S3 2.890(2) 7_554
Bi2 Se3 2.890(2) 7_554
Bi2 Se4 2.9128(17) .
Bi2 S4 2.9129(17) 1_565
Bi2 Se4 2.9129(17) 1_565
Se3 Bi2 2.890(2) 7_544
Se3 Bi2 2.890(2) 7_554
Se4 S4 2.249(5) 5_644
Se4 Se4 2.249(5) 5_644
Se4 Bi2 2.9128(17) 1_545
