#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/05/2010577.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010577
loop_
_publ_author_name
'Braun, Thomas P. '
'DiSalvo, Francis J.'
_publ_section_title
;
 Bismuth selenide iodide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e1
_journal_page_last               e2
_journal_paper_doi               10.1107/S0108270199016017
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Bi Se I'
_chemical_formula_moiety         'Bi I Se'
_chemical_formula_sum            'Bi I Se'
_chemical_formula_weight         414.84
_chemical_name_common            'Bismuth Selenide Iodide'
_chemical_name_systematic
;
Bismuth Selenide Iodide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6967(17)
_cell_length_b                   4.2205(8)
_cell_length_c                   10.574(2)
_cell_measurement_reflns_used    443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.03
_cell_volume                     388.11(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .903
_diffrn_measured_fraction_theta_max .903
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .073
_diffrn_reflns_av_sigmaI/netI    .024
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3812
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    62.497
_exptl_absorpt_correction_T_max  .299
_exptl_absorpt_correction_T_min  .063
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Busing & Levy, 1957; Sheldrick, 1998)'
_exptl_crystal_colour            metallic_silver
_exptl_crystal_density_diffrn    7.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .03
_exptl_crystal_size_min          .02
_refine_diff_density_max         2.31
_refine_diff_density_min         -2.90
_refine_ls_extinction_coef       .0048(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          .049
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0558P)^2^+36.9940P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .123
_reflns_number_gt                443
_reflns_number_total             457
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0155.cif
_cod_data_source_block           I
_cod_database_code               2010577
_cod_database_fobs_code          2010577
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Bi1 .87147(11) .2500 .37255(9) .0192(4) Uani d S 1 . . Bi
I1 .01489(19) -.2500 .17185(15) .0196(5) Uani d S 1 . . I
Se1 .1694(3) .2500 .4485(2) .0156(6) Uani d S 1 . . Se
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Bi1 .0201(6) .0148(6) .0226(6) .000 -.0033(3) .000
I1 .0223(9) .0146(8) .0217(9) .000 .0033(6) .000
Se1 .0152(11) .0116(12) .0201(12) .000 .0003(9) .000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Se1 Bi1 Se1 1_655 5_666 85.57(6)
Se1 Bi1 Se1 1_655 5_656 85.57(6)
Se1 Bi1 Se1 5_666 5_656 95.26(8)
Se1 Bi1 I1 1_655 1_655 80.01(5)
Se1 Bi1 I1 5_666 1_655 164.20(6)
Se1 Bi1 I1 5_656 1_655 90.03(4)
Se1 Bi1 I1 1_655 1_665 80.01(5)
Se1 Bi1 I1 5_666 1_665 90.03(4)
Se1 Bi1 I1 5_656 1_665 164.20(6)
I1 Bi1 I1 1_655 1_665 81.21(5)
Bi1 I1 Bi1 1_455 1_445 81.21(5)
Bi1 Se1 Bi1 1_455 5_666 94.44(6)
Bi1 Se1 Bi1 1_455 5_656 94.44(6)
Bi1 Se1 Bi1 5_666 5_656 95.26(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 Se1 1_655 2.713(3) ?
Bi1 Se1 5_666 2.8563(18) ?
Bi1 Se1 5_656 2.8563(18) ?
Bi1 I1 1_655 3.2423(15) ?
Bi1 I1 1_665 3.2423(15) ?
I1 Bi1 1_455 3.2423(15) ?
I1 Bi1 1_445 3.2423(15) ?
Se1 Bi1 1_455 2.713(3) ?
Se1 Bi1 5_666 2.8563(18) ?
Se1 Bi1 5_656 2.8563(18) ?
