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#$Date: 2021-06-01 10:54:51 +0300 (Tue, 01 Jun 2021) $
#$Revision: 265643 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/30/1563017.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_1563017
loop_
_publ_author_name
'Jeon, Hye Rim'
'Lee, Dong Woo'
'Ok, Kang Min'
_publ_section_title
;
 Bi[NC5H3(CO2)2](OH2)xF (x=1 and 2): New one-dimensional Bi-coordination
 materials---Reversible hydration and topotactic decomposition to α-Bi2O3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              83
_journal_page_last               88
_journal_paper_doi               10.1016/j.jssc.2011.12.044
_journal_volume                  187
_journal_year                    2012
_chemical_formula_sum            'C14 H10 Bi2 F2 N2 O10'
_chemical_formula_weight         822.17
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.76(3)
_cell_angle_beta                 94.47(3)
_cell_angle_gamma                104.37(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2532(13)
_cell_length_b                   11.841(2)
_cell_length_c                   13.328(3)
_cell_measurement_temperature    200.0(2)
_cell_volume                     878.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200.0(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4856
_diffrn_reflns_theta_full        24.5
_diffrn_reflns_theta_max         24.5
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    20.080
_exptl_absorpt_correction_T_max  0.13
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.875
_refine_diff_density_min         -1.735
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0562P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2519
_reflns_number_total             2893
_reflns_threshold_expression     >2Ĭ)
_cod_data_source_file            JSSC-2012-187-83.cif
_cod_data_source_block           HR76
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        878.8(3)
_cod_database_code               1563017
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 0.28386(5) 0.06208(3) 0.43423(3) 0.01381(14) Uani 1 1 d . . .
Bi2 Bi 0.34606(5) -0.24112(3) 0.20686(3) 0.01611(14) Uani 1 1 d . . .
F1 F 0.2521(9) -0.0754(5) 0.2393(5) 0.0251(13) Uani 1 1 d . . .
F2 F 0.4959(9) -0.0955(5) 0.4069(5) 0.0205(12) Uani 1 1 d . . .
OW1 O 0.1291(11) 0.1578(6) 0.3238(6) 0.0217(15) Uani 1 1 d . . .
OW2 O 0.5553(12) -0.4023(7) 0.1179(7) 0.0341(19) Uani 1 1 d . . .
O1 O 0.0288(11) 0.1386(6) 0.5569(6) 0.0212(15) Uani 1 1 d . . .
O2 O -0.0343(11) 0.3030(6) 0.6867(6) 0.0252(17) Uani 1 1 d . . .
O3 O 0.6098(10) 0.1529(6) 0.3942(6) 0.0208(16) Uani 1 1 d . . .
O4 O 0.8998(11) 0.3201(6) 0.4284(6) 0.0256(17) Uani 1 1 d . . .
O5 O 0.6982(11) -0.1151(6) 0.2119(6) 0.0212(15) Uani 1 1 d . . .
O6 O 0.9148(11) -0.0091(7) 0.1306(6) 0.0339(19) Uani 1 1 d . . .
O7 O 0.0008(11) -0.3475(6) 0.0793(6) 0.0256(16) Uani 1 1 d . . .
O8 O -0.1880(13) -0.3947(8) -0.0870(7) 0.041(2) Uani 1 1 d . . .
N1 N 0.4048(12) 0.2834(7) 0.5379(6) 0.0153(17) Uani 1 1 d . . .
N2 N 0.3715(13) -0.2188(7) 0.0396(7) 0.0186(18) Uani 1 1 d . . .
C1 C 0.2930(15) 0.3433(9) 0.6120(8) 0.016(2) Uani 1 1 d . . .
C2 C 0.3720(16) 0.4698(9) 0.6730(9) 0.022(2) Uani 1 1 d . . .
H2 H 0.2884 0.5099 0.7207 0.026 Uiso 1 1 calc R . .
C3 C 0.5770(17) 0.5376(10) 0.6631(9) 0.025(2) Uani 1 1 d . . .
H3 H 0.6357 0.6236 0.7057 0.03 Uiso 1 1 calc R . .
C4 C 0.6934(17) 0.4767(9) 0.5896(9) 0.025(2) Uani 1 1 d . . .
H4 H 0.8307 0.5215 0.581 0.03 Uiso 1 1 calc R . .
C5 C 0.6052(15) 0.3474(9) 0.5279(8) 0.016(2) Uani 1 1 d . . .
C6 C 0.0775(15) 0.2537(9) 0.6201(9) 0.023(2) Uani 1 1 d . . .
C7 C 0.7158(16) 0.2708(10) 0.4469(9) 0.020(2) Uani 1 1 d . . .
C8 C 0.5656(15) -0.1483(9) 0.0306(8) 0.016(2) Uani 1 1 d . . .
C9 C 0.5860(19) -0.1334(10) -0.0664(9) 0.028(3) Uani 1 1 d . . .
H9 H 0.7229 -0.0875 -0.0745 0.034 Uiso 1 1 calc R . .
C10 C 0.4077(18) -0.1852(10) -0.1506(9) 0.028(2) Uani 1 1 d . . .
H10 H 0.4199 -0.1729 -0.2154 0.033 Uiso 1 1 calc R . .
C11 C 0.2059(17) -0.2573(10) -0.1374(9) 0.026(2) Uani 1 1 d . . .
H11 H 0.0814 -0.2938 -0.1934 0.032 Uiso 1 1 calc R . .
C12 C 0.1940(16) -0.2732(9) -0.0427(8) 0.021(2) Uani 1 1 d . . .
C13 C 0.7421(16) -0.0879(9) 0.1290(8) 0.018(2) Uani 1 1 d . . .
C14 C -0.0178(16) -0.3462(10) -0.0170(9) 0.024(2) 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'
H H 0 0 '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 0.006 '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
O3 Bi1 F2 84.2(2) . 2_656
O3 Bi1 N1 69.5(2) . .
F2 Bi1 N1 72.8(2) 2_656 .
O3 Bi1 OW1 82.8(2) . .
F2 Bi1 OW1 146.4(2) 2_656 .
N1 Bi1 OW1 73.6(2) . .
O3 Bi1 O1 135.3(2) . .
F2 Bi1 O1 83.4(2) 2_656 .
N1 Bi1 O1 65.8(2) . .
OW1 Bi1 O1 84.4(2) . .
O3 Bi1 F2 75.8(2) . .
F2 Bi1 F2 68.4(2) 2_656 .
N1 Bi1 F2 129.7(2) . .
OW1 Bi1 F2 136.6(2) . .
O1 Bi1 F2 136.35(19) . .
O3 Bi1 F1 77.7(2) . .
F2 Bi1 F1 133.93(18) 2_656 .
N1 Bi1 F1 135.1(2) . .
OW1 Bi1 F1 72.5(2) . .
O1 Bi1 F1 137.3(2) . .
F2 Bi1 F1 66.24(18) . .
O3 Bi1 O1 153.1(2) . 2_556
F2 Bi1 O1 92.8(2) 2_656 2_556
N1 Bi1 O1 135.0(2) . 2_556
OW1 Bi1 O1 112.2(2) . 2_556
O1 Bi1 O1 70.4(2) . 2_556
F2 Bi1 O1 78.25(18) . 2_556
F1 Bi1 O1 85.5(2) . 2_556
F1 Bi2 O5 84.5(2) . .
F1 Bi2 N2 80.3(2) . .
O5 Bi2 N2 69.0(3) . .
F1 Bi2 O7 86.6(2) . .
O5 Bi2 O7 136.8(2) . .
N2 Bi2 O7 67.8(3) . .
F1 Bi2 F2 70.9(2) . .
O5 Bi2 F2 74.1(2) . .
N2 Bi2 F2 134.9(2) . .
O7 Bi2 F2 140.6(2) . .
F1 Bi2 OW2 155.7(2) . .
O5 Bi2 OW2 76.6(2) . .
N2 Bi2 OW2 78.7(3) . .
O7 Bi2 OW2 96.8(3) . .
F2 Bi2 OW2 117.1(2) . .
F1 Bi2 O2 85.6(2) . 2_556
O5 Bi2 O2 148.2(2) . 2_556
N2 Bi2 O2 138.3(2) . 2_556
O7 Bi2 O2 72.3(2) . 2_556
F2 Bi2 O2 74.1(2) . 2_556
OW2 Bi2 O2 118.4(2) . 2_556
Bi2 F1 Bi1 117.3(2) . .
Bi1 F2 Bi1 111.6(2) 2_656 .
Bi1 F2 Bi2 146.0(2) 2_656 .
Bi1 F2 Bi2 102.18(19) . .
C6 O1 Bi1 120.8(6) . .
C6 O1 Bi1 127.9(6) . 2_556
Bi1 O1 Bi1 109.6(2) . 2_556
C6 O2 Bi2 140.3(6) . 2_556
C7 O3 Bi1 121.3(6) . .
C13 O5 Bi2 120.2(6) . .
C14 O7 Bi2 121.2(6) . .
C5 N1 C1 119.7(8) . .
C5 N1 Bi1 116.5(6) . .
C1 N1 Bi1 123.5(6) . .
C8 N2 C12 121.6(8) . .
C8 N2 Bi2 117.6(6) . .
C12 N2 Bi2 120.7(6) . .
N1 C1 C2 121.8(8) . .
N1 C1 C6 112.8(8) . .
C2 C1 C6 125.4(9) . .
C1 C2 C3 119.3(10) . .
C4 C3 C2 119.0(10) . .
C3 C4 C5 119.8(9) . .
N1 C5 C4 120.2(9) . .
N1 C5 C7 114.9(8) . .
C4 C5 C7 124.9(8) . .
O2 C6 O1 126.8(9) . .
O2 C6 C1 116.1(9) . .
O1 C6 C1 117.0(9) . .
O4 C7 O3 121.7(10) . .
O4 C7 C5 120.9(9) . .
O3 C7 C5 117.4(8) . .
N2 C8 C9 119.1(9) . .
N2 C8 C13 116.1(8) . .
C9 C8 C13 124.8(9) . .
C10 C9 C8 120.7(10) . .
C9 C10 C11 118.4(10) . .
C12 C11 C10 119.3(10) . .
N2 C12 C11 120.8(9) . .
N2 C12 C14 114.8(8) . .
C11 C12 C14 124.3(9) . .
O6 C13 O5 123.7(9) . .
O6 C13 C8 119.3(8) . .
O5 C13 C8 116.8(8) . .
O8 C14 O7 126.2(10) . .
O8 C14 C12 118.4(9) . .
O7 C14 C12 115.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 O3 2.255(6) .
Bi1 F2 2.284(6) 2_656
Bi1 N1 2.374(8) .
Bi1 OW1 2.427(6) .
Bi1 O1 2.472(6) .
Bi1 F2 2.489(5) .
Bi1 F1 2.490(6) .
Bi1 O1 2.722(6) 2_556
Bi2 F1 2.096(5) .
Bi2 O5 2.314(6) .
Bi2 N2 2.348(8) .
Bi2 O7 2.387(7) .
Bi2 F2 2.552(6) .
Bi2 OW2 2.576(7) .
Bi2 O2 2.609(6) 2_556
F2 Bi1 2.284(6) 2_656
O1 C6 1.265(12) .
O1 Bi1 2.722(6) 2_556
O2 C6 1.246(12) .
O2 Bi2 2.609(6) 2_556
O3 C7 1.286(12) .
O4 C7 1.240(11) .
O5 C13 1.287(11) .
O6 C13 1.233(11) .
O7 C14 1.285(12) .
O8 C14 1.223(13) .
N1 C5 1.337(11) .
N1 C1 1.350(12) .
N2 C8 1.333(11) .
N2 C12 1.343(13) .
C1 C2 1.362(14) .
C1 C6 1.532(12) .
C2 C3 1.377(14) .
C3 C4 1.372(15) .
C4 C5 1.393(14) .
C5 C7 1.484(14) .
C8 C9 1.376(14) .
C8 C13 1.472(13) .
C9 C10 1.363(16) .
C10 C11 1.400(14) .
C11 C12 1.346(14) .
C12 C14 1.526(14) .
