#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:38:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179800 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/96/7009620.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_7009620
loop_
_publ_author_name
'Barucki, Hubert'
'Coles, Simon J.'
'Costello, James F.'
'Gelbrich, Thomas'
'Hursthouse, Michael B.'
_publ_section_title
;
 Characterising secondary bonding interactions within triaryl
 organoantimony(V) and organobismuth(V) complexes
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2319
_journal_paper_doi               10.1039/b002337j
_journal_year                    2000
_chemical_formula_sum            'C46 H37 Bi O6'
_chemical_formula_weight         894.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.102(2)
_cell_length_b                   20.609(4)
_cell_length_c                   18.706(4)
_cell_measurement_reflns_used    114607
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.98
_cell_volume                     3785.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            114607
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    4.707
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.001
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.751
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.751
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                7696
_reflns_number_total             8684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002337j.txt
_cod_data_source_block           s92-3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3785.4(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.358412(8) 0.358125(4) 0.402453(4) 0.01671(6) Uani 1 d . . .
O1 O 0.45730(19) 0.26484(9) 0.45699(9) 0.0228(4) Uani 1 d . . .
O2 O 0.5726(2) 0.33505(9) 0.53858(11) 0.0257(4) Uani 1 d . . .
O3 O 0.6814(2) 0.24221(10) 0.63313(9) 0.0270(4) Uani 1 d . . .
H3 H 0.6983 0.2811 0.6333 0.041 Uiso 1 calc R . .
O4 O 0.26565(19) 0.43878(9) 0.32597(10) 0.0243(4) Uani 1 d . . .
O5 O 0.37152(19) 0.50402(10) 0.41565(10) 0.0248(4) Uani 1 d . . .
O6 O 0.23493(18) 0.60763(8) 0.34433(10) 0.0230(4) Uani 1 d . . .
H6 H 0.2949 0.6085 0.3824 0.034 Uiso 1 calc R . .
C1 C 0.5462(2) 0.27936(12) 0.51662(13) 0.0204(5) Uani 1 d . . .
C2 C 0.6212(3) 0.22167(13) 0.55964(13) 0.0197(5) Uani 1 d . . .
C3 C 0.5174(3) 0.16892(13) 0.56387(14) 0.0238(5) Uani 1 d . . .
C4 C 0.4996(3) 0.11469(14) 0.51942(16) 0.0318(6) Uani 1 d . . .
H4 H 0.5573 0.1076 0.4881 0.038 Uiso 1 calc R . .
C5 C 0.3960(3) 0.07042(15) 0.52104(19) 0.0402(7) Uani 1 d . . .
H5 H 0.3852 0.0341 0.4907 0.048 Uiso 1 calc R . .
C6 C 0.3101(3) 0.07989(17) 0.56680(19) 0.0421(8) Uani 1 d . . .
H6 H 0.2415 0.0501 0.5680 0.050 Uiso 1 calc R . .
C7 C 0.3266(4) 0.13437(19) 0.6113(2) 0.0472(10) Uani 1 d . . .
H7 H 0.2684 0.1413 0.6424 0.057 Uiso 1 calc R . .
C8 C 0.4292(3) 0.17857(16) 0.60979(17) 0.0363(7) Uani 1 d . . .
H8 H 0.4392 0.2151 0.6398 0.044 Uiso 1 calc R . .
C9 C 0.7364(3) 0.19937(12) 0.52397(14) 0.0221(5) Uani 1 d . . .
C10 C 0.7624(3) 0.22800(14) 0.46184(15) 0.0299(6) Uani 1 d . . .
H10 H 0.7033 0.2595 0.4370 0.036 Uiso 1 calc R . .
C11 C 0.8755(3) 0.21036(15) 0.43599(17) 0.0357(7) Uani 1 d . . .
H11 H 0.8912 0.2298 0.3939 0.043 Uiso 1 calc R . .
C12 C 0.9645(3) 0.16410(16) 0.47285(18) 0.0368(7) Uani 1 d . . .
H12 H 1.0415 0.1530 0.4564 0.044 Uiso 1 calc R . .
C13 C 0.9389(3) 0.13450(14) 0.5341(2) 0.0340(7) Uani 1 d . . .
H13 H 0.9981 0.1028 0.5586 0.041 Uiso 1 calc R . .
C14 C 0.8253(3) 0.15162(14) 0.55960(17) 0.0278(6) Uani 1 d . . .
H14 H 0.8084 0.1310 0.6008 0.033 Uiso 1 calc R . .
C15 C 0.3028(3) 0.49542(12) 0.35360(15) 0.0210(5) Uani 1 d . . .
C16 C 0.2560(3) 0.55345(12) 0.30082(13) 0.0195(5) Uani 1 d . . .
C17 C 0.1210(3) 0.53855(11) 0.24793(13) 0.0203(5) Uani 1 d . . .
C18 C 0.1017(3) 0.54109(13) 0.17194(14) 0.0248(5) Uani 1 d . . .
H18 H 0.1730 0.5542 0.1516 0.030 Uiso 1 calc R . .
C19 C -0.0232(3) 0.52429(14) 0.12576(15) 0.0299(6) Uani 1 d . . .
H19 H -0.0347 0.5260 0.0750 0.036 Uiso 1 calc R . .
C20 C -0.1293(3) 0.50517(13) 0.15528(16) 0.0306(6) Uani 1 d . . .
H20 H -0.2123 0.4935 0.1246 0.037 Uiso 1 calc R . .
C21 C -0.1123(3) 0.50337(14) 0.23111(16) 0.0317(6) Uani 1 d . . .
H21 H -0.1845 0.4911 0.2512 0.038 Uiso 1 calc R . .
C22 C 0.0112(3) 0.51967(14) 0.27673(15) 0.0270(6) Uani 1 d . . .
H22 H 0.0217 0.5181 0.3274 0.032 Uiso 1 calc R . .
C23 C 0.3691(3) 0.56714(12) 0.26071(13) 0.0210(5) Uani 1 d . . .
C24 C 0.4306(3) 0.51613(13) 0.23137(14) 0.0245(5) Uani 1 d . . .
H24 H 0.4066 0.4735 0.2387 0.029 Uiso 1 calc R . .
C25 C 0.5269(3) 0.52888(14) 0.19145(15) 0.0306(6) Uani 1 d . . .
H25 H 0.5675 0.4946 0.1723 0.037 Uiso 1 calc R . .
C26 C 0.5634(3) 0.59152(16) 0.17974(16) 0.0339(6) Uani 1 d . . .
H26 H 0.6284 0.5997 0.1530 0.041 Uiso 1 calc R . .
C27 C 0.5026(4) 0.64221(13) 0.2081(2) 0.0428(9) Uani 1 d . . .
H27 H 0.5268 0.6847 0.2004 0.051 Uiso 1 calc R . .
C28 C 0.4052(3) 0.63018(15) 0.24812(19) 0.0331(7) Uani 1 d . . .
H28 H 0.3640 0.6647 0.2665 0.040 Uiso 1 calc R . .
C29 C 0.2152(3) 0.29307(13) 0.32795(14) 0.0205(5) Uani 1 d . . .
C30 C 0.2097(3) 0.22819(13) 0.34666(15) 0.0269(6) Uani 1 d . . .
H30 H 0.2730 0.2112 0.3866 0.032 Uiso 1 calc R . .
C31 C 0.1091(3) 0.18882(13) 0.30542(15) 0.0286(6) Uani 1 d . . .
H31 H 0.1049 0.1453 0.3177 0.034 Uiso 1 calc R . .
C32 C 0.0149(3) 0.21405(14) 0.24589(16) 0.0314(6) Uani 1 d . . .
H32 H -0.0523 0.1874 0.2181 0.038 Uiso 1 calc R . .
C33 C 0.0208(3) 0.27833(16) 0.22799(17) 0.0376(7) Uani 1 d . . .
H33 H -0.0430 0.2951 0.1881 0.045 Uiso 1 calc R . .
C34 C 0.1211(3) 0.31895(15) 0.26866(16) 0.0302(6) Uani 1 d . . .
H34 H 0.1248 0.3625 0.2563 0.036 Uiso 1 calc R . .
C35 C 0.5537(3) 0.37524(13) 0.37357(15) 0.0227(5) Uani 1 d . . .
C36 C 0.5707(3) 0.34320(17) 0.31119(17) 0.0296(6) Uani 1 d . . .
H36 H 0.4988 0.3207 0.2813 0.036 Uiso 1 calc R . .
C37 C 0.6971(4) 0.34536(16) 0.29415(19) 0.0372(7) Uani 1 d . . .
H37 H 0.7109 0.3244 0.2525 0.045 Uiso 1 calc R . .
C38 C 0.8024(3) 0.37900(17) 0.33978(19) 0.0382(7) Uani 1 d . . .
H38 H 0.8881 0.3794 0.3295 0.046 Uiso 1 calc R . .
C39 C 0.7817(3) 0.41207(15) 0.40060(19) 0.0371(7) Uani 1 d . . .
H39 H 0.8529 0.4355 0.4299 0.044 Uiso 1 calc R . .
C40 C 0.6564(3) 0.41075(14) 0.41833(16) 0.0287(6) Uani 1 d . . .
H40 H 0.6418 0.4330 0.4590 0.034 Uiso 1 calc R . .
C41 C 0.2643(3) 0.37577(14) 0.49511(14) 0.0228(5) Uani 1 d . . .
C42 C 0.3257(3) 0.41452(13) 0.55356(15) 0.0280(6) Uani 1 d . . .
H42 H 0.4028 0.4388 0.5526 0.034 Uiso 1 calc R . .
C43 C 0.2681(3) 0.41599(15) 0.61395(16) 0.0376(7) Uani 1 d . . .
H43 H 0.3076 0.4413 0.6545 0.045 Uiso 1 calc R . .
C44 C 0.1529(4) 0.3803(2) 0.6145(2) 0.0497(9) Uani 1 d . . .
H44 H 0.1154 0.3817 0.6554 0.060 Uiso 1 calc R . .
C45 C 0.0929(5) 0.3426(2) 0.5548(2) 0.0560(11) Uani 1 d . . .
H45 H 0.0145 0.3191 0.5554 0.067 Uiso 1 calc R . .
C46 C 0.1489(4) 0.3394(2) 0.4939(2) 0.0396(8) Uani 1 d . . .
H46 H 0.1101 0.3136 0.4536 0.047 Uiso 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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C35 Bi1 C41 138.58(10) . . ?
C35 Bi1 C29 115.82(10) . . ?
C41 Bi1 C29 104.94(10) . . ?
C35 Bi1 O4 89.36(9) . . ?
C41 Bi1 O4 100.77(9) . . ?
C29 Bi1 O4 86.22(9) . . ?
C35 Bi1 O1 85.49(8) . . ?
C41 Bi1 O1 90.68(9) . . ?
C29 Bi1 O1 85.64(8) . . ?
O4 Bi1 O1 167.36(7) . . ?
C1 O1 Bi1 109.37(15) . . ?
C15 O4 Bi1 111.95(15) . . ?
O2 C1 O1 123.9(2) . . ?
O2 C1 C2 120.5(2) . . ?
O1 C1 C2 115.5(2) . . ?
O3 C2 C3 107.6(2) . . ?
O3 C2 C1 108.7(2) . . ?
C3 C2 C1 108.6(2) . . ?
O3 C2 C9 108.1(2) . . ?
C3 C2 C9 114.1(2) . . ?
C1 C2 C9 109.6(2) . . ?
C4 C3 C8 118.5(3) . . ?
C4 C3 C2 122.6(2) . . ?
C8 C3 C2 118.6(3) . . ?
C3 C4 C5 120.6(3) . . ?
C6 C5 C4 120.7(3) . . ?
C5 C6 C7 119.2(3) . . ?
C6 C7 C8 120.4(3) . . ?
C7 C8 C3 120.7(3) . . ?
C10 C9 C14 118.4(3) . . ?
C10 C9 C2 123.3(2) . . ?
C14 C9 C2 118.1(2) . . ?
C9 C10 C11 121.0(3) . . ?
C12 C11 C10 120.0(3) . . ?
C11 C12 C13 119.7(3) . . ?
C12 C13 C14 120.4(3) . . ?
C13 C14 C9 120.5(3) . . ?
O5 C15 O4 123.9(2) . . ?
O5 C15 C16 121.0(2) . . ?
O4 C15 C16 115.1(2) . . ?
O6 C16 C17 107.39(19) . . ?
O6 C16 C23 111.3(2) . . ?
C17 C16 C23 112.2(2) . . ?
O6 C16 C15 107.70(19) . . ?
C17 C16 C15 110.6(2) . . ?
C23 C16 C15 107.59(19) . . ?
C18 C17 C22 118.2(2) . . ?
C18 C17 C16 123.2(2) . . ?
C22 C17 C16 118.6(2) . . ?
C17 C18 C19 120.9(3) . . ?
C20 C19 C18 120.0(3) . . ?
C19 C20 C21 119.8(3) . . ?
C22 C21 C20 120.2(3) . . ?
C21 C22 C17 121.0(3) . . ?
C28 C23 C24 118.7(3) . . ?
C28 C23 C16 120.8(2) . . ?
C24 C23 C16 120.3(2) . . ?
C25 C24 C23 120.2(3) . . ?
C26 C25 C24 120.9(3) . . ?
C25 C26 C27 119.3(3) . . ?
C26 C27 C28 120.5(3) . . ?
C23 C28 C27 120.4(3) . . ?
C30 C29 C34 120.8(2) . . ?
C30 C29 Bi1 119.02(18) . . ?
C34 C29 Bi1 119.7(2) . . ?
C31 C30 C29 119.5(2) . . ?
C32 C31 C30 120.2(3) . . ?
C33 C32 C31 119.9(3) . . ?
C32 C33 C34 121.0(3) . . ?
C29 C34 C33 118.6(3) . . ?
C40 C35 C36 122.6(3) . . ?
C40 C35 Bi1 121.8(2) . . ?
C36 C35 Bi1 115.3(2) . . ?
C37 C36 C35 118.7(3) . . ?
C36 C37 C38 119.4(3) . . ?
C37 C38 C39 120.7(3) . . ?
C40 C39 C38 120.8(3) . . ?
C35 C40 C39 117.7(3) . . ?
C46 C41 C42 123.3(3) . . ?
C46 C41 Bi1 114.7(2) . . ?
C42 C41 Bi1 121.7(2) . . ?
C41 C42 C43 117.5(3) . . ?
C44 C43 C42 120.7(3) . . ?
C43 C44 C45 120.4(3) . . ?
C44 C45 C46 120.3(4) . . ?
C41 C46 C45 117.7(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 C35 2.193(3) . ?
Bi1 C41 2.194(3) . ?
Bi1 C29 2.210(2) . ?
Bi1 O4 2.2490(18) . ?
Bi1 O1 2.2925(18) . ?
O1 C1 1.292(3) . ?
O2 C1 1.227(3) . ?
O3 C2 1.430(3) . ?
O4 C15 1.296(3) . ?
O5 C15 1.217(3) . ?
O6 C16 1.427(3) . ?
C1 C2 1.533(3) . ?
C2 C3 1.526(4) . ?
C2 C9 1.541(4) . ?
C3 C4 1.379(4) . ?
C3 C8 1.389(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.369(5) . ?
C6 C7 1.384(5) . ?
C7 C8 1.386(5) . ?
C9 C10 1.382(4) . ?
C9 C14 1.392(4) . ?
C10 C11 1.390(4) . ?
C11 C12 1.379(4) . ?
C12 C13 1.375(5) . ?
C13 C14 1.389(4) . ?
C15 C16 1.552(3) . ?
C16 C17 1.516(3) . ?
C16 C23 1.534(4) . ?
C17 C18 1.390(4) . ?
C17 C22 1.397(4) . ?
C18 C19 1.395(4) . ?
C19 C20 1.373(4) . ?
C20 C21 1.389(4) . ?
C21 C22 1.378(4) . ?
C23 C28 1.384(4) . ?
C23 C24 1.397(4) . ?
C24 C25 1.384(4) . ?
C25 C26 1.374(4) . ?
C26 C27 1.380(5) . ?
C27 C28 1.391(5) . ?
C29 C30 1.387(4) . ?
C29 C34 1.387(4) . ?
C30 C31 1.384(4) . ?
C31 C32 1.385(4) . ?
C32 C33 1.371(4) . ?
C33 C34 1.394(4) . ?
C35 C40 1.380(4) . ?
C35 C36 1.386(4) . ?
C36 C37 1.388(5) . ?
C37 C38 1.384(5) . ?
C38 C39 1.384(5) . ?
C39 C40 1.382(4) . ?
C41 C46 1.382(4) . ?
C41 C42 1.378(4) . ?
C42 C43 1.387(4) . ?
C43 C44 1.378(5) . ?
C44 C45 1.379(6) . ?
C45 C46 1.388(5) . ?
