#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311085.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_4311085
loop_
_publ_author_name
'Evgeny V. Dikarev'
'Bo Li'
_publ_section_title
;
 Rational Syntheses, Structure, and Properties of the First Bismuth(II)
 Carboxylate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3461
_journal_page_last               3466
_journal_paper_doi               10.1021/ic049937h
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
;
 'Bi2 (O2 C C F3)4 ((C H3) C6 H5)'
;
_chemical_formula_sum            'C15 H8 Bi2 F12 O8'
_chemical_formula_weight         962.17
_chemical_melting_point          ?
_chemical_name_systematic
; 
 Catena-(tetrakis(mu2-trifluoroacetateo-O,O')
 -di(bismuth(II,II))-toluene) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.4510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8730(9)
_cell_length_b                   14.4229(10)
_cell_length_c                   13.7818(10)
_cell_measurement_reflns_used    6416
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.22
_cell_volume                     2360.0(3)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10064
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.22
_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    15.027
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_correction_T_min  0.1972
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.956
_refine_diff_density_min         -2.001
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0024P)²+53.7534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                2489
_reflns_number_total             2779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049937hsi20040114_042626_4.cif
_cod_data_source_block           (2)
_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 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               4311085
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.68406(3) 0.16473(2) 0.01305(3) 0.05043(13) Uani 1 1 d . . .
O1 O 0.7414(7) 0.1413(5) -0.1507(6) 0.068(2) Uani 1 1 d . A .
O2 O 0.5385(6) 0.2648(5) -0.0492(6) 0.066(2) Uani 1 1 d . B .
O3 O 0.6597(6) 0.2277(6) 0.1711(5) 0.064(2) Uani 1 1 d . . .
O4 O 0.8607(6) 0.1055(4) 0.0663(6) 0.0615(19) Uani 1 1 d . . .
C1 C 0.8006(9) 0.1970(8) -0.1968(8) 0.055(3) Uani 1 1 d . . .
C2 C 0.8219(10) 0.1695(10) -0.3047(9) 0.075(3) Uani 1 1 d D A 1
F1 F 0.9232(11) 0.1914(15) -0.3362(12) 0.058(4) Uiso 0.40 1 d PD A 1
F2 F 0.7442(15) 0.2068(14) -0.3613(12) 0.051(4) Uiso 0.40 1 d PD A 1
F3 F 0.817(2) 0.0739(9) -0.3150(16) 0.070(7) Uiso 0.40 1 d PD A 1
F1X F 0.890(2) 0.2396(17) -0.3392(18) 0.084(7) Uiso 0.30 1 d PD A 2
F2X F 0.7264(15) 0.171(2) -0.3463(19) 0.084(9) Uiso 0.30 1 d PD A 2
F3X F 0.891(3) 0.097(2) -0.306(3) 0.150(15) Uiso 0.30 1 d PD A 2
F1Y F 0.9314(12) 0.1541(17) -0.3175(16) 0.055(6) Uiso 0.30 1 d PD A 3
F2Y F 0.784(2) 0.2261(16) -0.3724(16) 0.079(9) Uiso 0.30 1 d PD A 3
F3Y F 0.785(2) 0.0788(11) -0.3243(19) 0.059(8) Uiso 0.30 1 d PD A 3
C3 C 0.5515(8) 0.3480(7) -0.0706(7) 0.050(2) Uani 1 1 d . . .
C4 C 0.4450(9) 0.3969(8) -0.1052(8) 0.060(3) Uani 1 1 d D B 1
F4 F 0.3793(18) 0.399(2) -0.0253(13) 0.056(7) Uiso 0.33 1 d PD B 1
F5 F 0.455(2) 0.4884(10) -0.127(2) 0.049(7) Uiso 0.33 1 d PD B 1
F6 F 0.391(2) 0.359(2) -0.1816(14) 0.056(8) Uiso 0.33 1 d PD B 1
F4X F 0.3564(18) 0.4053(19) -0.0477(17) 0.054(7) Uiso 0.33 1 d PD B 2
F5X F 0.467(2) 0.4768(12) -0.1500(17) 0.068(9) Uiso 0.33 1 d PD B 2
F6X F 0.415(2) 0.3411(17) -0.1824(15) 0.070(9) Uiso 0.33 1 d PD B 2
F4Y F 0.3601(16) 0.3749(14) -0.0459(14) 0.044(5) Uiso 0.33 1 d PD B 3
F5Y F 0.465(2) 0.4898(10) -0.0991(17) 0.065(8) Uiso 0.33 1 d PD B 3
F6Y F 0.410(3) 0.3764(19) -0.1947(12) 0.071(9) Uiso 0.33 1 d PD B 3
C6 C 0.4189(8) 0.0690(6) -0.0049(8) 0.049(2) Uani 1 1 d . . .
H6 H 0.3634 0.1164 -0.0084 0.059 Uiso 1 1 calc R C 1
C7 C 0.4699(8) 0.0377(7) -0.0889(8) 0.054(2) Uani 1 1 d . . .
H7 H 0.4491 0.0634 -0.1499 0.065 Uiso 1 1 calc R . .
C5 C 0.4484(8) 0.0316(6) 0.0838(8) 0.062(14) Uani 0.50 1 d P . 1
C8 C 0.389(2) 0.0673(17) 0.1637(16) 0.058(6) Uani 0.50 1 d P D 1
H8A H 0.4151 0.0370 0.2234 0.088 Uiso 0.50 1 calc PR D 1
H8B H 0.3081 0.0554 0.1547 0.088 Uiso 0.50 1 calc PR D 1
H8C H 0.4017 0.1343 0.1686 0.088 Uiso 0.50 1 calc PR D 1
C5X C 0.4484(8) 0.0316(6) 0.0838(8) 0.041(9) Uani 0.50 1 d P . 2
H5X H 0.4132 0.0529 0.1412 0.049 Uiso 0.50 1 calc PR . 2
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
O4 Bi1 O3 88.2(3) . . y
O4 Bi1 O1 89.0(3) . . y
O3 Bi1 O1 163.2(2) . . y
O4 Bi1 O2 163.0(2) . . y
O3 Bi1 O2 90.3(3) . . y
O1 Bi1 O2 87.6(3) . . y
O4 Bi1 Bi1 82.45(15) . 7_655 y
O3 Bi1 Bi1 82.01(18) . 7_655 y
O1 Bi1 Bi1 81.18(18) . 7_655 y
O2 Bi1 Bi1 80.56(16) . 7_655 y
O4 Bi1 C7 125.8(2) . . n
O3 Bi1 C7 119.0(3) . . n
O1 Bi1 C7 75.7(3) . . n
O2 Bi1 C7 69.3(2) . . n
Bi1 Bi1 C7 142.33(18) 7_655 . n
O4 Bi1 C6 133.0(2) . . n
O3 Bi1 C6 95.8(3) . . n
O1 Bi1 C6 98.2(3) . . n
O2 Bi1 C6 64.0(2) . . n
Bi1 Bi1 C6 144.49(16) 7_655 . n
C7 Bi1 C6 23.3(2) . . n
O4 Bi1 C5 114.7(2) . . n
O3 Bi1 C5 81.6(2) . . n
O1 Bi1 C5 114.6(2) . . n
O2 Bi1 C5 81.8(2) . . n
Bi1 Bi1 C5 155.71(16) 7_655 . n
C7 Bi1 C5 40.2(2) . . n
C6 Bi1 C5 22.7(2) . . n
C1 O1 Bi1 123.9(7) . . n
C3 O2 Bi1 125.0(7) . . n
C1 O3 Bi1 123.4(6) 7_655 . n
C3 O4 Bi1 124.1(6) 7_655 . n
O3 C1 O1 129.6(10) 7_655 . n
O3 C1 C2 115.7(10) 7_655 . n
O1 C1 C2 114.7(11) . . n
F2 C2 F1 110.1(16) . . n
F2 C2 F3 108.5(17) . . n
F1 C2 F3 103.9(16) . . n
F2 C2 C1 110.0(12) . . n
F1 C2 C1 114.0(13) . . n
F3 C2 C1 110.0(13) . . n
O4 C3 O2 128.0(10) 7_655 . n
O4 C3 C4 117.4(9) 7_655 . n
O2 C3 C4 114.7(9) . . n
F6 C4 F4 111.7(16) . . n
F6 C4 F5 104.8(18) . . n
F4 C4 F5 102.4(17) . . n
F6 C4 C3 116.7(17) . . n
F4 C4 C3 103.8(14) . . n
F5 C4 C3 116.6(15) . . n
C5 C6 C7 120.2(9) . . n
C5 C6 Bi1 82.4(6) . . n
C7 C6 Bi1 77.6(5) . . n
C6 C7 C5X 120.0(10) . 5_655 n
C6 C7 C5 120.0(10) . 5_655 n
C5X C7 C5 0.0(12) 5_655 5_655 n
C6 C7 Bi1 79.1(6) . . n
C5X C7 Bi1 81.3(6) 5_655 . n
C5 C7 Bi1 81.3(6) 5_655 . n
C6 C5 C7 119.8(10) . 5_655 n
C6 C5 C8 115.0(13) . . n
C7 C5 C8 125.1(14) 5_655 . n
C6 C5 Bi1 74.9(5) . . n
C7 C5 Bi1 81.5(5) 5_655 . n
C8 C5 Bi1 114.8(12) . . n
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 O4 2.375(7) . y
Bi1 O3 2.380(7) . y
Bi1 O1 2.387(7) . y
Bi1 O2 2.404(8) . y
Bi1 Bi1 2.9395(6) 7_655 y
Bi1 C7 3.427(10) . y
Bi1 C6 3.445(9) . y
Bi1 C5 3.537(9) . y
O1 C1 1.245(12) . n
O2 C3 1.245(11) . n
O3 C1 1.234(13) 7_655 n
O4 C3 1.240(11) 7_655 n
C1 O3 1.234(13) 7_655 n
C1 C2 1.562(15) . n
C2 F2 1.317(15) . n
C2 F1 1.320(15) . n
C2 F3 1.388(17) . n
C3 O4 1.240(11) 7_655 n
C3 C4 1.522(15) . n
C4 F6 1.344(16) . n
C4 F4 1.354(15) . n
C4 F5 1.359(16) . n
C6 C5 1.379(14) . n
C6 C7 1.386(14) . n
C7 C5X 1.394(13) 5_655 n
C7 C5 1.394(13) 5_655 n
C5 C7 1.394(13) 5_655 ?
C5 C8 1.41(2) . n
