#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311084.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_4311084
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'
_chemical_formula_sum            'C8 Bi2 F12 O8'
_chemical_formula_weight         870.04
_chemical_melting_point          ?
_chemical_name_common
;
 bismuth(II) trifluoroacetate
;
_chemical_name_systematic
; 
 tetrakis(mu2-trifluoroacetateo-O,O')-di(bismuth(II,II))
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.4100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   8.1792(6)
_cell_length_b                   14.8836(12)
_cell_length_c                   21.7639(17)
_cell_measurement_reflns_used    7551
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.34
_cell_volume                     2621.0(4)
_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 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22337
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.66
_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    20.276
_exptl_absorpt_correction_T_max  0.2938
_exptl_absorpt_correction_T_min  0.1065
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0236
_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)+(0.0336P)²+0.4583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                5507
_reflns_number_total             6141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049937hsi20040114_042626_3.cif
_cod_data_source_block           (1)_at_90K
_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               4311084
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.118385(18) 0.424587(10) 0.009859(7) 0.01239(5) Uani 1 1 d . . .
Bi2 Bi 0.139540(19) 0.237090(11) -0.153780(8) 0.01397(5) Uani 1 1 d . . .
Bi3 Bi -0.06646(2) 0.074226(11) -0.161849(8) 0.01607(5) Uani 1 1 d . . .
O1 O 0.1001(4) 0.4356(2) -0.10101(15) 0.0175(7) Uani 1 1 d . . .
O2 O 0.3155(4) 0.5441(2) 0.02233(16) 0.0215(7) Uani 1 1 d . . .
O3 O 0.0760(4) 0.4470(2) 0.11485(15) 0.0238(7) Uani 1 1 d . . .
O4 O -0.1356(4) 0.3411(2) -0.00952(16) 0.0218(7) Uani 1 1 d . . .
O5 O 0.1209(4) 0.2279(2) -0.04505(15) 0.0171(7) Uani 1 1 d . . .
O6 O 0.3498(4) 0.1252(2) -0.13138(17) 0.0256(8) Uani 1 1 d . . .
O7 O 0.1171(4) 0.2089(2) -0.26203(15) 0.0212(7) Uani 1 1 d . . .
O8 O -0.1249(4) 0.3061(2) -0.17839(16) 0.0210(7) Uani 1 1 d . . .
O9 O -0.0544(4) 0.1093(2) -0.05232(16) 0.0265(8) Uani 1 1 d . . .
O10 O 0.1895(4) 0.0026(2) -0.13642(18) 0.0290(8) Uani 1 1 d . . .
O11 O -0.0043(4) 0.0729(2) -0.26356(16) 0.0250(8) Uani 1 1 d . . .
O12 O -0.2730(4) 0.1811(2) -0.20447(16) 0.0235(7) Uani 1 1 d . . .
C1 C 0.0157(5) 0.4940(3) -0.1322(2) 0.0153(9) Uani 1 1 d . . .
C2 C 0.0275(5) 0.4982(3) -0.2026(2) 0.0182(9) Uani 1 1 d . . .
F1 F -0.1228(3) 0.49174(19) -0.23586(12) 0.0236(6) Uani 1 1 d . . .
F2 F 0.0931(3) 0.57550(18) -0.21708(13) 0.0256(6) Uani 1 1 d . . .
F3 F 0.1200(4) 0.43221(19) -0.22026(13) 0.0257(6) Uani 1 1 d . . .
C3 C 0.2759(5) 0.6243(3) 0.0224(2) 0.0156(9) Uani 1 1 d . . .
C4 C 0.4156(5) 0.6927(3) 0.0401(2) 0.0186(9) Uani 1 1 d . . .
F4 F 0.5595(3) 0.6536(2) 0.06017(17) 0.0395(8) Uani 1 1 d . . .
F5 F 0.3806(4) 0.7458(2) 0.08592(14) 0.0318(7) Uani 1 1 d . . .
F6 F 0.4364(4) 0.7454(2) -0.00678(15) 0.0409(9) Uani 1 1 d . . .
C5 C 0.0332(5) 0.1685(3) -0.0242(2) 0.0176(9) Uani 1 1 d . . .
C6 C 0.0359(6) 0.1669(3) 0.0471(2) 0.0215(10) Uani 1 1 d . . .
F7 F -0.1147(4) 0.1621(2) 0.06212(14) 0.0336(7) Uani 1 1 d . . .
F8 F 0.1216(4) 0.0956(2) 0.07075(15) 0.0365(8) Uani 1 1 d . . .
F9 F 0.1091(4) 0.23987(18) 0.07508(13) 0.0284(7) Uani 1 1 d . . .
C7 C 0.3230(6) 0.0434(3) -0.1261(2) 0.0206(10) Uani 1 1 d . . .
C8 C 0.4755(6) -0.0157(4) -0.1049(2) 0.0269(11) Uani 1 1 d . . .
F10 F 0.5029(6) -0.0709(3) -0.14784(18) 0.0836(18) Uani 1 1 d . . .
F11 F 0.4544(4) -0.0632(2) -0.05541(17) 0.0462(9) Uani 1 1 d . . .
F12 F 0.6106(4) 0.0322(3) -0.0876(2) 0.0690(14) Uani 1 1 d . . .
C9 C 0.0606(5) 0.1380(3) -0.2869(2) 0.0198(10) Uani 1 1 d . . .
C10 C 0.0638(6) 0.1295(4) -0.3569(2) 0.0299(12) Uani 1 1 d . . .
F13 F 0.0879(5) 0.0443(2) -0.37339(16) 0.0492(10) Uani 1 1 d . . .
F14 F -0.0770(4) 0.1574(3) -0.38797(15) 0.0480(10) Uani 1 1 d . . .
F15 F 0.1862(4) 0.1775(2) -0.37500(13) 0.0372(8) Uani 1 1 d . . .
C11 C -0.2520(6) 0.2635(3) -0.1995(2) 0.0207(10) Uani 1 1 d . . .
C12 C -0.4021(6) 0.3232(3) -0.2245(3) 0.0255(11) Uani 1 1 d . . .
F16 F -0.4163(4) 0.3915(2) -0.18612(18) 0.0429(9) Uani 1 1 d . . .
F17 F -0.3837(4) 0.3572(2) -0.27930(16) 0.0420(9) Uani 1 1 d . . .
F18 F -0.5432(3) 0.2777(2) -0.23043(17) 0.0391(8) Uani 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'
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
O3 Bi1 O2 88.70(12) . . y
O3 Bi1 O1 163.16(11) . . y
O2 Bi1 O1 90.28(11) . . y
O3 Bi1 O4 89.85(12) . . y
O2 Bi1 O4 162.92(11) . . y
O1 Bi1 O4 86.21(11) . . y
O3 Bi1 Bi1 81.31(8) . 3_565 y
O2 Bi1 Bi1 82.40(7) . 3_565 y
O1 Bi1 Bi1 81.89(8) . 3_565 y
O4 Bi1 Bi1 80.55(8) . 3_565 y
O7 Bi2 O8 85.25(11) . . y
O7 Bi2 O6 91.62(12) . . y
O8 Bi2 O6 161.33(11) . . y
O7 Bi2 O5 164.33(11) . . y
O8 Bi2 O5 93.44(11) . . y
O6 Bi2 O5 84.64(11) . . y
O7 Bi2 Bi3 80.49(8) . . y
O8 Bi2 Bi3 81.29(8) . . y
O6 Bi2 Bi3 80.04(8) . . y
O5 Bi2 Bi3 83.87(7) . . y
O10 Bi3 O11 84.82(13) . . y
O10 Bi3 O12 160.93(11) . . y
O11 Bi3 O12 83.00(12) . . y
O10 Bi3 O9 87.68(13) . . y
O11 Bi3 O9 161.11(11) . . y
O12 Bi3 O9 99.30(12) . . y
O10 Bi3 Bi2 82.92(8) . . y
O11 Bi3 Bi2 82.05(8) . . y
O12 Bi3 Bi2 80.91(8) . . y
O9 Bi3 Bi2 79.83(8) . . y
C1 O1 Bi1 122.9(3) . . n
C3 O2 Bi1 123.1(3) . . n
C1 O3 Bi1 124.5(3) 3_565 . n
C3 O4 Bi1 124.6(3) 3_565 . n
C5 O5 Bi2 121.1(3) . . n
C7 O6 Bi2 124.6(3) . . n
C9 O7 Bi2 123.4(3) . . n
C11 O8 Bi2 123.0(3) . . n
C5 O9 Bi3 125.1(3) . . n
C7 O10 Bi3 123.6(3) . . n
C9 O11 Bi3 122.8(3) . . n
C11 O12 Bi3 122.6(3) . . n
O1 C1 O3 129.3(4) . 3_565 n
O1 C1 C2 117.2(4) . . n
O3 C1 C2 113.5(4) 3_565 . n
F2 C2 F3 107.8(4) . . n
F2 C2 F1 107.8(4) . . n
F3 C2 F1 107.9(4) . . n
F2 C2 C1 110.9(4) . . n
F3 C2 C1 112.1(4) . . n
F1 C2 C1 110.3(4) . . n
O2 C3 O4 128.9(4) . 3_565 n
O2 C3 C4 117.0(4) . . n
O4 C3 C4 114.1(4) 3_565 . n
F6 C4 F4 107.9(4) . . n
F6 C4 F5 107.0(4) . . n
F4 C4 F5 106.9(4) . . n
F6 C4 C3 112.0(4) . . n
F4 C4 C3 112.5(4) . . n
F5 C4 C3 110.3(4) . . n
O9 C5 O5 129.6(4) . . n
O9 C5 C6 114.0(4) . . n
O5 C5 C6 116.4(4) . . n
F7 C6 F8 108.5(4) . . n
F7 C6 F9 107.6(4) . . n
F8 C6 F9 107.2(4) . . n
F7 C6 C5 111.8(4) . . n
F8 C6 C5 109.1(4) . . n
F9 C6 C5 112.5(4) . . n
O10 C7 O6 128.5(4) . . n
O10 C7 C8 115.3(4) . . n
O6 C7 C8 116.1(4) . . n
F10 C8 F11 107.9(5) . . n
F10 C8 F12 108.9(5) . . n
F11 C8 F12 105.0(4) . . n
F10 C8 C7 111.5(4) . . n
F11 C8 C7 110.6(4) . . n
F12 C8 C7 112.6(4) . . n
O7 C9 O11 129.5(5) . . n
O7 C9 C10 116.2(4) . . n
O11 C9 C10 114.3(4) . . n
F14 C10 F15 108.5(5) . . n
F14 C10 F13 108.2(4) . . n
F15 C10 F13 106.3(4) . . n
F14 C10 C9 110.1(4) . . n
F15 C10 C9 111.9(4) . . n
F13 C10 C9 111.6(4) . . n
O12 C11 O8 129.2(4) . . n
O12 C11 C12 116.3(4) . . n
O8 C11 C12 114.5(4) . . n
F17 C12 F18 108.7(4) . . n
F17 C12 F16 107.8(4) . . n
F18 C12 F16 107.2(4) . . n
F17 C12 C11 110.3(4) . . n
F18 C12 C11 112.0(4) . . n
F16 C12 C11 110.7(4) . . 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 O3 2.384(3) . y
Bi1 O2 2.389(3) . y
Bi1 O1 2.401(3) . y
Bi1 O4 2.404(3) . y
Bi1 Bi1 2.9548(3) 3_565 y
Bi2 O7 2.373(3) . y
Bi2 O8 2.383(3) . y
Bi2 O6 2.392(3) . y
Bi2 O5 2.397(3) . y
Bi2 Bi3 2.9426(3) . y
Bi3 O10 2.342(3) . y
Bi3 O11 2.343(3) . y
Bi3 O12 2.406(3) . y
Bi3 O9 2.428(3) . y
O1 C1 1.247(5) . n
O2 C3 1.237(5) . n
O3 C1 1.249(5) 3_565 n
O4 C3 1.252(5) 3_565 n
O5 C5 1.263(5) . n
O6 C7 1.246(6) . n
O7 C9 1.244(6) . n
O8 C11 1.246(6) . n
O9 C5 1.239(5) . n
O10 C7 1.241(6) . n
O11 C9 1.247(6) . n
O12 C11 1.241(6) . n
C1 O3 1.249(5) 3_565 n
C1 C2 1.549(6) . n
C2 F2 1.326(5) . n
C2 F3 1.331(5) . n
C2 F1 1.336(5) . n
C3 O4 1.252(5) 3_565 n
C3 C4 1.536(6) . n
C4 F6 1.318(5) . n
C4 F4 1.328(5) . n
C4 F5 1.335(5) . n
C5 C6 1.550(7) . n
C6 F7 1.321(5) . n
C6 F8 1.333(5) . n
C6 F9 1.341(5) . n
C7 C8 1.540(7) . n
C8 F10 1.288(6) . n
C8 F11 1.321(6) . n
C8 F12 1.323(6) . n
C9 C10 1.533(7) . n
C10 F14 1.315(6) . n
C10 F15 1.335(6) . n
C10 F13 1.340(7) . n
C11 C12 1.549(7) . n
C12 F17 1.323(6) . n
C12 F18 1.328(5) . n
C12 F16 1.332(6) . n
