#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/92/7009295.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_7009295
loop_
_publ_author_name
'Barton, Andrew J.'
'Genge, Anthony R. J.'
'Levason, William'
'Reid, Gillian'
_publ_section_title
;
 Synthesis and structures of bismuth(III) complexes involving thio- and
 seleno-ether ligands
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              859
_journal_paper_doi               10.1039/a909803h
_journal_year                    2000
_chemical_formula_moiety         'C5 H12 Bi Br3 Se2 '
_chemical_formula_structural     '[BiBr3{MeSe(CH2)3SeMe}]'
_chemical_formula_sum            'C5 H12 Bi Br3 Se2'
_chemical_formula_weight         678.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             19100-01-10
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 103.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.013(2)
_cell_length_b                   12.012(2)
_cell_length_c                   18.305(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      8.0
_cell_measurement_theta_min      7.0
_cell_volume                     2780.6(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      150.0(1)
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.01624
_diffrn_orient_matrix_UB_12      0.07743
_diffrn_orient_matrix_UB_13      0.01396
_diffrn_orient_matrix_UB_21      0.06592
_diffrn_orient_matrix_UB_22      0.02745
_diffrn_orient_matrix_UB_23      -0.01316
_diffrn_orient_matrix_UB_31      -0.04055
_diffrn_orient_matrix_UB_32      0.01351
_diffrn_orient_matrix_UB_33      -0.05284
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2998
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        -1.55
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    26.499
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.243
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             2384.00
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.39
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   -
_refine_ls_goodness_of_fit_ref   1.657
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          -
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          1.4620
_refine_ls_shift/su_mean         0.0480
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00000|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         -
_refine_ls_wR_factor_ref         0.0382
_reflns_number_gt                1056
_reflns_number_total             2998
_reflns_threshold_expression     I>2.00σ(I)
_cod_data_source_file            a909803h.txt
_cod_data_source_block           bibr3sec3_[BiBr3(MeSe(CH2)3SeMe}]
_cod_original_cell_volume        2780.5(9)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C5 H12 Bi Br3 Se2 '
_cod_database_code               7009295
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2+x,1/2+y,   +z'
'   -x,   +y,1/2-z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
'1/2-x,1/2-y,   -z'
'   +x,   -y,1/2+z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Bi(1) 0.75177(7) 0.09853(6) 0.57066(5) 0.0204(3) 1.000 . Uani d ?
Br(1) 0.9110(2) -0.0435(2) 0.6340(1) 0.0303(7) 1.000 . Uani d ?
Br(2) 0.6066(2) -0.0145(2) 0.6262(1) 0.0368(8) 1.000 . Uani d ?
Br(3) 0.9005(2) 0.2247(2) 0.4989(1) 0.0291(7) 1.000 . Uani d ?
Se(1) 0.7007(2) -0.0177(2) 0.4196(1) 0.0260(7) 1.000 . Uani d ?
Se(2) 0.8061(3) -0.2391(2) 0.2084(1) 0.051(1) 1.000 . Uani d ?
C(1) 0.634(2) -0.147(2) 0.448(1) 0.054(8) 1.000 . Uiso d ?
C(2) 0.841(2) -0.082(2) 0.425(1) 0.019(5) 1.000 . Uiso d ?
C(3) 0.838(2) -0.168(2) 0.363(1) 0.029(6) 1.000 . Uiso d ?
C(4) 0.814(2) -0.121(2) 0.284(1) 0.032(6) 1.000 . Uiso d ?
C(5) 0.672(4) -0.288(3) 0.209(2) 0.16(2) 1.000 . Uiso d ?
H(1) 0.5616 -0.1330 0.4484 0.056 1.000 . Uiso c ?
H(2) 0.6346 -0.2078 0.4134 0.056 1.000 . Uiso c ?
H(3) 0.6695 -0.1728 0.4971 0.056 1.000 . Uiso c ?
H(4) 0.8890 -0.0248 0.4198 0.022 1.000 . Uiso c ?
H(5) 0.8660 -0.1169 0.4732 0.022 1.000 . Uiso c ?
H(6) 0.9047 -0.2067 0.3717 0.030 1.000 . Uiso c ?
H(7) 0.7848 -0.2239 0.3656 0.030 1.000 . Uiso c ?
H(8) 0.8671 -0.0677 0.2805 0.036 1.000 . Uiso c ?
H(9) 0.7470 -0.0815 0.2753 0.036 1.000 . Uiso c ?
H(10) 0.6179 -0.2272 0.1959 0.148 1.000 . Uiso c ?
H(11) 0.6459 -0.3474 0.1765 0.148 1.000 . Uiso c ?
H(12) 0.6650 -0.3104 0.2598 0.148 1.000 . Uiso c ?
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
Bi(1) 0.0204(6) 0.0206(5) 0.0204(5) 0.0006(4) 0.0052(4) 0.0026(4)
Br(1) 0.029(2) 0.033(1) 0.028(1) 0.009(1) 0.007(1) 0.007(1)
Br(2) 0.031(2) 0.036(1) 0.045(2) -0.006(1) 0.014(1) 0.010(1)
Br(3) 0.019(2) 0.030(1) 0.038(1) 0.001(1) 0.006(1) 0.011(1)
Se(1) 0.024(2) 0.026(1) 0.026(1) 0.002(1) 0.001(1) 0.001(1)
Se(2) 0.094(3) 0.033(1) 0.025(2) 0.014(1) 0.012(2) -0.001(1)
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 40 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 96 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Se 0 16 -0.178 2.223
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Br 0 24 -0.374 2.456
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Bi 0 8 -4.861 10.559
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 3 -2
-3 3 -1
2 4 -3
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br(1) Bi(1) Br(2) 93.11(8) . . . yes
Br(1) Bi(1) Br(3) 89.89(7) . . . yes
Br(1) Bi(1) Br(3) 172.59(8) . . 7_656 yes
Br(1) Bi(1) Se(1) 94.67(7) . . . yes
Br(1) Bi(1) Se(2) 89.41(8) . . 4 yes
Br(2) Bi(1) Br(3) 175.91(8) . . . yes
Br(2) Bi(1) Br(3) 93.74(7) . . 7_656 yes
Br(2) Bi(1) Se(1) 95.10(7) . . . yes
Br(2) Bi(1) Se(2) 90.79(8) . . 4 yes
Br(3) Bi(1) Br(3) 83.42(7) . . 7_656 yes
Br(3) Bi(1) Se(1) 81.87(6) . . . yes
Br(3) Bi(1) Se(2) 92.03(7) . . 4 yes
Br(3) Bi(1) Se(1) 87.56(6) 7_656 . . yes
Br(3) Bi(1) Se(2) 87.65(7) 7_656 . 4 yes
Se(1) Bi(1) Se(2) 172.64(7) . . 4 yes
Bi(1) Br(3) Bi(1) 96.58(7) . . 7_656 yes
Bi(1) Se(1) C(1) 98.0(7) . . . yes
Bi(1) Se(1) C(2) 97.7(6) . . . yes
C(1) Se(1) C(2) 99(1) . . . yes
Bi(1) Se(2) C(4) 98.7(6) 4_554 . . yes
Bi(1) Se(2) C(5) 99(1) 4_554 . . yes
C(4) Se(2) C(5) 97(2) . . . yes
Se(1) C(1) H(1) 111.8 . . . no
Se(1) C(1) H(2) 110.8 . . . no
Se(1) C(1) H(3) 111.7 . . . no
H(1) C(1) H(2) 107.1 . . . no
H(1) C(1) H(3) 108.4 . . . no
H(2) C(1) H(3) 106.8 . . . no
Se(1) C(2) C(3) 112(1) . . . yes
Se(1) C(2) H(4) 110.1 . . . no
Se(1) C(2) H(5) 109.0 . . . no
C(3) C(2) H(4) 108.4 . . . no
C(3) C(2) H(5) 108.9 . . . no
H(4) C(2) H(5) 108.5 . . . no
C(2) C(3) C(4) 115(2) . . . yes
C(2) C(3) H(6) 109.9 . . . no
C(2) C(3) H(7) 108.5 . . . no
C(4) C(3) H(6) 108.8 . . . no
C(4) C(3) H(7) 108.1 . . . no
H(6) C(3) H(7) 106.4 . . . no
Se(2) C(4) C(3) 112(1) . . . yes
Se(2) C(4) H(8) 110.5 . . . no
Se(2) C(4) H(9) 110.2 . . . no
C(3) C(4) H(8) 108.7 . . . no
C(3) C(4) H(9) 108.8 . . . no
H(8) C(4) H(9) 106.8 . . . no
Se(2) C(5) H(10) 112.1 . . . no
Se(2) C(5) H(11) 116.6 . . . no
Se(2) C(5) H(12) 113.0 . . . no
H(10) C(5) H(11) 105.6 . . . no
H(10) C(5) H(12) 101.3 . . . no
H(11) C(5) H(12) 106.9 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi(1) Br(1) 2.723(2) . . yes
Bi(1) Br(2) 2.711(3) . . yes
Bi(1) Br(3) 2.994(2) . . yes
Bi(1) Br(3) 2.978(2) . 7_656 yes
Bi(1) Se(1) 3.028(2) . . yes
Bi(1) Se(2) 2.978(2) . 4 yes
Se(1) C(1) 1.91(3) . . yes
Se(1) C(2) 1.96(2) . . yes
Se(2) C(4) 1.97(2) . . yes
Se(2) C(5) 1.84(5) . . yes
C(1) H(1) 0.95 . . no
C(1) H(2) 0.97 . . no
C(1) H(3) 0.96 . . no
C(2) C(3) 1.53(3) . . yes
C(2) H(4) 0.94 . . no
C(2) H(5) 0.97 . . no
C(3) C(4) 1.51(3) . . yes
C(3) H(6) 0.96 . . no
C(3) H(7) 0.98 . . no
C(4) H(8) 0.96 . . no
C(4) H(9) 0.97 . . no
C(5) H(10) 1.01 . . no
C(5) H(11) 0.94 . . no
C(5) H(12) 1.00 . . no
