#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:20:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178603 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/14/4071454.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_4071454
loop_
_publ_author_name
'Dikarev, Evgeny V.'
'Li, Bo'
'Rogachev, Andrey Yu.'
'Zhang, Haitao'
'Petrukhina, Marina A.'
_publ_section_title
;
 Metal-Site-Controlled Arene Coordination in a Heterobimetallic
 Bi−Rh Complex with Pyrene
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3728
_journal_paper_doi               10.1021/om8001763
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety
;
 'Bi2 (O2 C C F3)4 (C16 H10)'
;
_chemical_formula_sum            'C24 H10 Bi2 F12 O8'
_chemical_formula_weight         1072.28
_chemical_melting_point          ?
_chemical_name_systematic
; 
 Catena-(tetrakis(mu2-trifluoroacetateo-O,O')
 -di(bismuth(II,II))-pyrene)  
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.121(2)
_cell_angle_beta                 110.040(2)
_cell_angle_gamma                100.932(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2529(10)
_cell_length_b                   9.3214(11)
_cell_length_c                   9.8706(12)
_cell_measurement_reflns_used    5158
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.69
_cell_volume                     697.46(15)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide ω exposures'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6021
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    12.726
_exptl_absorpt_correction_T_max  0.4695
_exptl_absorpt_correction_T_min  0.2512
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.812
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3106
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0265
_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)+(0.0453P)²+1.1458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                2901
_reflns_number_total             3106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8001763-file003.cif
_cod_data_source_block           Bi2(O2CCF3)4(C16H10)_(3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4071454
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.51431(2) 0.920707(18) 0.630327(16) 0.01667(8) Uani 1 1 d . . .
O1 O 0.3304(5) 1.1028(5) 0.6446(4) 0.0272(8) Uani 1 1 d . A .
O2 O 0.2614(5) 1.1654(4) 0.4146(4) 0.0224(7) Uani 1 1 d . . .
O3 O 0.2692(5) 0.8740(4) 0.2523(4) 0.0212(7) Uani 1 1 d . . .
O4 O 0.3358(5) 0.7257(4) 0.4324(4) 0.0207(7) Uani 1 1 d . . .
C1 C 0.2503(6) 1.1622(6) 0.5391(5) 0.0209(10) Uani 1 1 d . . .
C2 C 0.1137(7) 1.2443(6) 0.5601(6) 0.0259(11) Uani 1 1 d D A 1
F1 F -0.0464(10) 1.1450(9) 0.5199(13) 0.0213(17) Uiso 0.40 1 d PD A 1
F2 F 0.0835(14) 1.3506(11) 0.4743(10) 0.0133(15) Uiso 0.40 1 d PD A 1
F3 F 0.1563(15) 1.2966(13) 0.6969(7) 0.0147(18) Uiso 0.40 1 d PD A 1
F1X F -0.0112(17) 1.1415(13) 0.5873(18) 0.040(3) Uiso 0.30 1 d PD A 2
F2X F 0.0281(19) 1.3013(17) 0.4482(13) 0.037(3) Uiso 0.30 1 d PD A 2
F3X F 0.194(2) 1.3343(18) 0.6812(15) 0.051(5) Uiso 0.30 1 d PD A 2
F1Y F -0.0499(16) 1.1808(18) 0.4785(16) 0.047(4) Uiso 0.30 1 d PD A 3
F2Y F 0.136(2) 1.3824(14) 0.5135(18) 0.041(4) Uiso 0.30 1 d PD A 3
F3Y F 0.1106(19) 1.2610(16) 0.6918(11) 0.027(4) Uiso 0.30 1 d PD A 3
C3 C 0.2680(6) 0.7530(6) 0.3057(5) 0.0188(9) Uani 1 1 d . . .
C4 C 0.1730(7) 0.6193(6) 0.1933(6) 0.0232(10) Uani 1 1 d . . .
F4 F 0.2828(5) 0.5878(4) 0.1317(4) 0.0386(8) Uani 1 1 d . . .
F5 F 0.1211(6) 0.5013(4) 0.2514(4) 0.0482(11) Uani 1 1 d . . .
F6 F 0.0347(5) 0.6470(4) 0.0884(4) 0.0453(11) Uani 1 1 d . . .
C5 C 0.3117(7) 0.6980(6) 0.8341(5) 0.0217(10) Uani 1 1 d . . .
C6 C 0.3235(7) 0.8397(6) 0.8908(5) 0.0197(10) Uani 1 1 d . . .
C7 C 0.4929(6) 0.9276(5) 0.9715(5) 0.0169(9) Uani 1 1 d . . .
C8 C 0.6465(6) 0.8700(6) 0.9937(5) 0.0179(9) Uani 1 1 d . . .
C9 C 0.6281(7) 0.7279(6) 0.9358(6) 0.0222(10) Uani 1 1 d . . .
C10 C 0.4615(7) 0.6401(6) 0.8568(6) 0.0262(11) Uani 1 1 d . . .
C11 C 0.1695(6) 0.9010(6) 0.8710(5) 0.0203(10) Uani 1 1 d . . .
C12 C 0.1838(6) 1.0385(6) 0.9251(5) 0.0214(10) Uani 1 1 d . . .
H5 H 0.203(8) 0.635(6) 0.790(6) 0.019(14) Uiso 1 1 d . . .
H9 H 0.720(8) 0.691(7) 0.950(6) 0.020(15) Uiso 1 1 d . . .
H10 H 0.452(8) 0.542(7) 0.823(7) 0.027(16) Uiso 1 1 d . . .
H11 H 0.058(10) 0.841(8) 0.823(8) 0.04(2) Uiso 1 1 d . . .
H12 H 0.098(8) 1.087(7) 0.918(7) 0.021(15) Uiso 1 1 d . . .
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'
F F 0.0171 0.0103 '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
O2 Bi1 O3 85.43(13) 2_676 2_676 y
O2 Bi1 O4 80.19(12) 2_676 . y
O3 Bi1 O4 157.53(13) 2_676 . y
O2 Bi1 O1 156.94(14) 2_676 . y
O3 Bi1 O1 78.66(13) 2_676 . y
O4 Bi1 O1 109.17(13) . . y
O2 Bi1 Bi1 85.56(9) 2_676 2_676 y
O3 Bi1 Bi1 83.79(9) 2_676 2_676 y
O4 Bi1 Bi1 77.99(8) . 2_676 y
O1 Bi1 Bi1 76.28(8) . 2_676 y
O2 Bi1 C7 120.42(12) 2_676 . ?
O3 Bi1 C7 78.18(12) 2_676 . ?
O4 Bi1 C7 124.07(12) . . ?
O1 Bi1 C7 72.63(11) . . ?
Bi1 Bi1 C7 146.48(8) 2_676 . y
O2 Bi1 C8 96.59(12) 2_676 . ?
O3 Bi1 C8 73.94(12) 2_676 . ?
O4 Bi1 C8 124.64(12) . . ?
O1 Bi1 C8 94.92(12) . . ?
Bi1 Bi1 C8 157.34(9) 2_676 . y
C7 Bi1 C8 23.83(11) . . ?
O2 Bi1 C6 130.76(12) 2_676 . ?
O3 Bi1 C6 100.58(13) 2_676 . ?
O4 Bi1 C6 101.89(12) . . ?
O1 Bi1 C6 69.27(12) . . ?
Bi1 Bi1 C6 143.48(8) 2_676 . y
C7 Bi1 C6 23.86(12) . . ?
C8 Bi1 C6 41.71(11) . . ?
O2 Bi1 C9 83.74(12) 2_676 . ?
O3 Bi1 C9 92.05(13) 2_676 . ?
O4 Bi1 C9 103.36(12) . . ?
O1 Bi1 C9 113.17(12) . . ?
Bi1 Bi1 C9 168.80(9) 2_676 . y
C7 Bi1 C9 41.01(12) . . ?
C8 Bi1 C9 23.19(12) . . ?
C6 Bi1 C9 47.52(12) . . ?
O2 Bi1 C5 114.41(13) 2_676 . ?
O3 Bi1 C5 118.72(12) 2_676 . ?
O4 Bi1 C5 83.14(12) . . ?
O1 Bi1 C5 88.02(13) . . ?
Bi1 Bi1 C5 149.72(9) 2_676 . y
C7 Bi1 C5 41.10(12) . . ?
C8 Bi1 C5 47.77(12) . . ?
C6 Bi1 C5 23.08(12) . . ?
C9 Bi1 C5 40.39(12) . . ?
O2 Bi1 C10 92.22(13) 2_676 . ?
O3 Bi1 C10 114.23(13) 2_676 . ?
O4 Bi1 C10 83.68(13) . . ?
O1 Bi1 C10 109.45(12) . . ?
Bi1 Bi1 C10 161.65(9) 2_676 . y
C7 Bi1 C10 47.72(12) . . ?
C8 Bi1 C10 41.01(12) . . ?
C6 Bi1 C10 40.60(12) . . ?
C9 Bi1 C10 23.14(13) . . ?
C5 Bi1 C10 22.80(12) . . ?
C1 O1 Bi1 123.1(3) . . ?
C1 O2 Bi1 120.1(3) . 2_676 ?
C3 O3 Bi1 120.8(3) . 2_676 ?
C3 O4 Bi1 122.3(3) . . ?
O1 C1 O2 129.9(5) . . ?
O1 C1 C2 115.8(4) . . ?
O2 C1 C2 114.4(4) . . ?
F2 C2 F3 109.7(8) . . ?
F2 C2 F1 104.9(8) . . ?
F3 C2 F1 108.3(8) . . ?
F2 C2 C1 113.5(5) . . ?
F3 C2 C1 112.5(6) . . ?
F1 C2 C1 107.5(5) . . ?
O4 C3 O3 129.8(5) . . ?
O4 C3 C4 116.2(5) . . ?
O3 C3 C4 113.9(4) . . ?
F5 C4 F4 107.6(5) . . ?
F5 C4 F6 108.6(5) . . ?
F4 C4 F6 106.9(5) . . ?
F5 C4 C3 112.8(4) . . ?
F4 C4 C3 108.9(4) . . ?
F6 C4 C3 111.8(4) . . ?
C10 C5 C6 121.3(5) . . ?
C10 C5 Bi1 79.7(3) . . ?
C6 C5 Bi1 77.0(3) . . ?
C10 C5 H5 118(4) . . ?
C6 C5 H5 121(4) . . ?
Bi1 C5 H5 121(4) . . ?
C5 C6 C7 119.3(5) . . ?
C5 C6 C11 122.3(5) . . ?
C7 C6 C11 118.4(5) . . ?
C5 C6 Bi1 79.9(3) . . ?
C7 C6 Bi1 76.5(3) . . ?
C11 C6 Bi1 114.0(3) . . ?
C8 C7 C7 120.4(6) . 2_677 ?
C8 C7 C6 119.8(5) . . ?
C7 C7 C6 119.9(5) 2_677 . ?
C8 C7 Bi1 78.6(3) . . ?
C7 C7 Bi1 111.9(4) 2_677 . ?
C6 C7 Bi1 79.7(3) . . ?
C9 C8 C7 118.9(5) . . ?
C9 C8 C12 122.4(5) . 2_677 ?
C7 C8 C12 118.7(5) . 2_677 ?
C9 C8 Bi1 79.9(3) . . ?
C7 C8 Bi1 77.6(3) . . ?
C12 C8 Bi1 112.2(3) 2_677 . ?
C8 C9 C10 121.7(5) . . ?
C8 C9 Bi1 76.9(3) . . ?
C10 C9 Bi1 80.6(3) . . ?
C8 C9 H9 120(4) . . ?
C10 C9 H9 118(4) . . ?
Bi1 C9 H9 115(4) . . ?
C5 C10 C9 119.0(5) . . ?
C5 C10 Bi1 77.5(3) . . ?
C9 C10 Bi1 76.3(3) . . ?
C5 C10 H10 121(4) . . ?
C9 C10 H10 120(4) . . ?
Bi1 C10 H10 119(4) . . ?
C12 C11 C6 121.4(5) . . ?
C12 C11 H11 120(5) . . ?
C6 C11 H11 118(5) . . ?
C11 C12 C8 121.3(5) . 2_677 ?
C11 C12 H12 129(4) . . ?
C8 C12 H12 110(4) 2_677 . ?
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 O2 2.319(4) 2_676 y
Bi1 O3 2.322(4) 2_676 y
Bi1 O4 2.483(3) . y
Bi1 O1 2.514(4) . y
Bi1 Bi1 2.9538(4) 2_676 y
Bi1 C7 3.432(4) . y
Bi1 C8 3.444(4) . y
Bi1 C6 3.472(5) . y
Bi1 C9 3.481(5) . y
Bi1 C5 3.508(5) . y
Bi1 C10 3.534(6) . y
O1 C1 1.232(6) . ?
O2 C1 1.264(6) . ?
O2 Bi1 2.319(4) 2_676 ?
O3 C3 1.255(6) . ?
O3 Bi1 2.322(4) 2_676 ?
O4 C3 1.237(6) . ?
C1 C2 1.543(7) . ?
C2 F2 1.321(8) . ?
C2 F3 1.330(8) . ?
C2 F1 1.387(9) . ?
C3 C4 1.542(7) . ?
C4 F5 1.317(7) . ?
C4 F4 1.323(6) . ?
C4 F6 1.324(6) . ?
C5 C10 1.392(7) . ?
C5 C6 1.397(7) . ?
C5 H5 0.93(6) . ?
C6 C7 1.427(7) . ?
C6 C11 1.446(7) . ?
C7 C8 1.419(7) . ?
C7 C7 1.420(10) 2_677 ?
C8 C9 1.392(7) . ?
C8 C12 1.442(7) 2_677 ?
C9 C10 1.408(8) . ?
C9 H9 0.86(6) . ?
C10 H10 0.95(7) . ?
C11 C12 1.347(8) . ?
C11 H11 0.94(8) . ?
C12 C8 1.442(7) 2_677 ?
C12 H12 0.89(6) . ?
