#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:54:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179942 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/37/7023770.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_7023770
loop_
_publ_author_name
'Imran, Muhammad'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Monkowius, Uwe'
'Ertl, Martin'
'Mitzel, Norbert W.'
_publ_section_title
;
 The versatile behaviour of a novel Janus scorpionate ligand towards
 sodium, potassium and bismuth(iii) ions.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15785
_journal_page_last               15795
_journal_paper_doi               10.1039/c3dt52030g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C18 H26 B2 Bi2 Cl4 N18 S6, 2(C3 H6 O)(squeezed)'
_chemical_formula_sum            'C24 H38 B2 Bi2 Cl4 N18 O2 S6'
_chemical_formula_weight         1384.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.49(4)
_cell_angle_beta                 102.35(5)
_cell_angle_gamma                114.39(3)
_cell_formula_units_Z            1
_cell_length_a                   10.324(4)
_cell_length_b                   11.303(6)
_cell_length_c                   11.545(6)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.278
_cell_measurement_theta_min      5.939
_cell_volume                     1177.4(11)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_data_reduction
'EVALCCD (Duisenberg,1998,Thesis.Utrecht University.'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24943
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    8.004
_exptl_absorpt_correction_T_max  0.8563
_exptl_absorpt_correction_T_min  0.3268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_platon_squeeze_details
; 
 Highly disordered acetone near an inversion center was squeezed 
 one void / 290 A*3 / 66 e- => two acetone / unit cell 
  
;
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         5380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0263P)²+2.4375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                4698
_reflns_number_total             5380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52030g.txt
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1177.3(10)
_cod_database_code               7023770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Bi1 Bi 0.301499(19) 0.375249(18) 0.420151(15) 0.01922(7) Uani 1 1 d .
Cl1 Cl 0.10098(14) 0.22722(13) 0.52731(11) 0.0286(3) Uani 1 1 d .
Cl2 Cl 0.42640(13) 0.66304(13) 0.52472(11) 0.0260(3) Uani 1 1 d .
S1 S 0.05127(13) 0.37685(12) 0.29767(10) 0.0210(2) Uani 1 1 d .
S2 S 0.25466(13) 0.16691(12) 0.25904(10) 0.0214(2) Uani 1 1 d .
S3 S 0.44850(13) 0.54187(12) 0.27294(10) 0.0212(2) Uani 1 1 d .
N1 N 0.1386(4) 0.4447(4) 0.0905(3) 0.0187(8) Uani 1 1 d .
N2 N 0.1813(4) 0.5543(4) 0.0347(4) 0.0227(9) Uani 1 1 d .
N3 N 0.1326(4) 0.6032(4) 0.2041(4) 0.0216(9) Uani 1 1 d .
N4 N 0.0575(4) 0.1973(4) 0.0732(3) 0.0195(8) Uani 1 1 d .
N5 N -0.0929(4) 0.1386(4) 0.0158(4) 0.0212(9) Uani 1 1 d .
N6 N -0.0458(4) 0.0363(4) 0.1644(4) 0.0206(8) Uani 1 1 d .
N7 N 0.3167(4) 0.3532(4) 0.0623(4) 0.0217(9) Uani 1 1 d .
N8 N 0.3546(4) 0.2798(4) -0.0149(4) 0.0229(9) Uani 1 1 d .
N9 N 0.5492(4) 0.4100(4) 0.1358(4) 0.0233(9) Uani 1 1 d .
B1 B 0.1518(6) 0.3245(5) 0.0308(5) 0.0200(11) Uani 1 1 d .
H1B H 0.109(5) 0.309(4) -0.067(4) 0.010(11) Uiso 1 1 d .
C1 C 0.1088(5) 0.4755(5) 0.1933(4) 0.0194(10) Uani 1 1 d .
C2 C 0.1757(5) 0.6467(5) 0.1063(5) 0.0249(11) Uani 1 1 d .
H2 H 0.1991 0.7337 0.0915 0.030 Uiso 1 1 calc R
C3 C 0.1170(6) 0.6791(5) 0.3041(5) 0.0297(12) Uani 1 1 d .
H3A H 0.0134 0.6405 0.3060 0.045 Uiso 1 1 calc R
H3B H 0.1482 0.7710 0.2931 0.045 Uiso 1 1 calc R
H3C H 0.1787 0.6766 0.3803 0.045 Uiso 1 1 calc R
C4 C 0.0863(5) 0.1359(5) 0.1638(4) 0.0208(10) Uani 1 1 d .
C5 C -0.1512(5) 0.0431(5) 0.0735(4) 0.0226(10) Uani 1 1 d .
H5 H -0.2538 -0.0144 0.0546 0.027 Uiso 1 1 calc R
C6 C -0.0687(6) -0.0541(5) 0.2514(5) 0.0265(11) Uani 1 1 d .
H6A H -0.1737 -0.1160 0.2321 0.040 Uiso 1 1 calc R
H6B H -0.0371 -0.0028 0.3332 0.040 Uiso 1 1 calc R
H6C H -0.0106 -0.1034 0.2468 0.040 Uiso 1 1 calc R
C7 C 0.4343(5) 0.4312(5) 0.1544(4) 0.0190(10) Uani 1 1 d .
C8 C 0.4955(6) 0.3174(5) 0.0343(5) 0.0272(11) Uani 1 1 d .
H8 H 0.5533 0.2835 0.0022 0.033 Uiso 1 1 calc R
C9 C 0.7013(5) 0.4743(6) 0.2142(5) 0.0310(12) Uani 1 1 d .
H9A H 0.7365 0.5705 0.2277 0.046 Uiso 1 1 calc R
H9B H 0.7653 0.4509 0.1755 0.046 Uiso 1 1 calc R
H9C H 0.7034 0.4445 0.2918 0.046 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
S1 Bi1 Cl1 76.53(5) . .
S1 Bi1 S2 90.83(6) . .
Cl1 Bi1 S2 93.33(6) . .
S1 Bi1 S3 88.14(5) . .
Cl1 Bi1 S3 164.60(4) . .
S2 Bi1 S3 88.24(6) . .
S1 Bi1 Cl2 161.17(4) . 2_666
Cl1 Bi1 Cl2 112.77(5) . 2_666
S2 Bi1 Cl2 72.75(6) . 2_666
S3 Bi1 Cl2 82.33(5) . 2_666
S1 Bi1 Cl2 90.74(6) . .
Cl1 Bi1 Cl2 111.29(5) . .
S2 Bi1 Cl2 154.99(4) . .
S3 Bi1 Cl2 66.87(5) . .
Cl2 Bi1 Cl2 100.29(5) 2_666 .
Bi1 Cl2 Bi1 79.71(5) 2_666 .
C1 S1 Bi1 102.61(16) . .
C4 S2 Bi1 101.09(17) . .
C7 S3 Bi1 102.77(17) . .
C1 N1 N2 109.6(4) . .
C1 N1 B1 134.7(4) . .
N2 N1 B1 115.3(4) . .
C2 N2 N1 104.7(4) . .
C1 N3 C2 107.0(4) . .
C1 N3 C3 125.8(4) . .
C2 N3 C3 127.2(4) . .
C4 N4 N5 110.3(4) . .
C4 N4 B1 133.8(4) . .
N5 N4 B1 115.5(4) . .
C5 N5 N4 104.9(4) . .
C4 N6 C5 106.4(4) . .
C4 N6 C6 125.8(4) . .
C5 N6 C6 127.7(4) . .
C7 N7 N8 110.6(4) . .
C7 N7 B1 133.2(4) . .
N8 N7 B1 116.0(4) . .
C8 N8 N7 103.9(4) . .
C8 N9 C7 106.9(4) . .
C8 N9 C9 127.4(4) . .
C7 N9 C9 125.7(4) . .
N1 B1 N7 108.9(4) . .
N1 B1 N4 110.3(4) . .
N7 B1 N4 111.5(4) . .
N1 B1 H1B 109(2) . .
N7 B1 H1B 109(2) . .
N4 B1 H1B 107(2) . .
N1 C1 N3 107.0(4) . .
N1 C1 S1 129.0(4) . .
N3 C1 S1 124.0(4) . .
N2 C2 N3 111.7(4) . .
N2 C2 H2 124.1 . .
N3 C2 H2 124.1 . .
N3 C3 H3A 109.5 . .
N3 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N3 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N4 C4 N6 106.7(4) . .
N4 C4 S2 128.7(4) . .
N6 C4 S2 124.6(4) . .
N5 C5 N6 111.7(4) . .
N5 C5 H5 124.1 . .
N6 C5 H5 124.1 . .
N6 C6 H6A 109.5 . .
N6 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N6 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N7 C7 N9 106.2(4) . .
N7 C7 S3 129.6(4) . .
N9 C7 S3 124.2(3) . .
N8 C8 N9 112.4(4) . .
N8 C8 H8 123.8 . .
N9 C8 H8 123.8 . .
N9 C9 H9A 109.5 . .
N9 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N9 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 S1 2.6746(18) .
Bi1 Cl1 2.6784(18) .
Bi1 S2 2.688(2) .
Bi1 S3 2.8252(19) .
Bi1 Cl2 2.9608(17) 2_666
Bi1 Cl2 2.993(2) .
Cl2 Bi1 2.9608(17) 2_666
S1 C1 1.737(5) .
S2 C4 1.724(5) .
S3 C7 1.719(5) .
N1 C1 1.343(6) .
N1 N2 1.392(6) .
N1 B1 1.545(7) .
N2 C2 1.308(7) .
N3 C1 1.351(6) .
N3 C2 1.354(7) .
N3 C3 1.462(6) .
N4 C4 1.347(6) .
N4 N5 1.389(5) .
N4 B1 1.553(7) .
N5 C5 1.311(7) .
N6 C4 1.365(6) .
N6 C5 1.372(6) .
N6 C6 1.474(6) .
N7 C7 1.342(6) .
N7 N8 1.391(6) .
N7 B1 1.548(7) .
N8 C8 1.310(6) .
N9 C8 1.352(6) .
N9 C7 1.359(6) .
N9 C9 1.469(6) .
B1 H1B 1.09(4) .
C2 H2 0.9500 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C5 H5 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C8 H8 0.9500 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.520 290 66 ' '
