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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/11/2001113.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001113
loop_
_publ_author_name
'Cho, C. K.'
'Secco, A. S.'
_publ_section_title
;
 Tris(4-fluoro-2,2'-bipyridyl)iron(II) hexafluorophosphate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              165
_journal_page_last               167
_journal_paper_doi               10.1107/S0108270191008788
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C30 H21 F3 Fe1 N6,2(F6 P1)'
_chemical_formula_sum            'C30 H21 F15 Fe N6 P2'
_chemical_formula_weight         868.31
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4220(10)
_cell_length_b                   17.294(2)
_cell_length_c                   18.581(3)
_cell_volume                     3338.4(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.659
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             1736
_cod_data_source_file            br0002.cif
_cod_data_source_block           br0002a
_cod_original_cell_volume        3338.3(7)
_cod_original_formula_sum        'C30 H21 F15 Fe1 N6 P2'
_cod_database_code               2001113
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe .85829(6) .10895(4) .22362(4) .044
N(11) .7209(4) .0369(2) .1864(2) .049
N(12) .9598(4) .0447(2) .1619(2) .051
N(21) .8876(4) .0421(2) .3095(2) .053
N(22) .7463(4) .1628(2) .2879(2) .050
N(31) .8313(4) .1836(2) .1437(2) .047
N(32) .9998(4) .1816(2) .2522(2) .051
C(11) .5977(5) .0362(3) .2042(3) .061
C(12) .5099(5) -.0181(4) .1778(3) .076
C(13) .5476(6) -.0716(4) .1303(4) .089
C(14) .6732(7) -.0725(4) .1106(3) .080
C(15) .7581(5) -.0176(3) .1406(3) .055
C(16) .8947(5) -.0131(3) .1255(3) .053
C(17) .9512(6) -.0620(3) .0796(3) .065
C(18) 1.0796(7) -.0527(4) .0708(3) .073
C(19) 1.1474(5) .0048(4) .1051(3) .072
C(110) 1.0860(5) .0530(3) .1507(3) .062
C(21) .9641(5) -.0210(3) .3162(3) .065
C(22) .9748(6) -.0662(4) .3758(4) .075
C(23) .9034(7) -.0470(4) .4313(4) .087
C(24) .8244(6) .0165(4) .4279(3) .075
C(25) .8189(5) .0609(3) .3659(3) .057
C(26) .7408(5) .1311(3) .3536(3) .053
C(27) .6640(6) .1618(4) .4042(3) .068
C(28) .5896(6) .2249(4) .3851(4) .077
C(29) .5935(6) .2581(3) .3195(4) .074
C(210) .6741(5) .2252(3) .2714(3) .063
C(31) .7407(5) .1812(3) .0879(3) .055
C(32) .7318(5) .2356(4) .0344(3) .065
C(33) .8180(6) .2953(4) .0355(3) .068
C(34) .9118(5) .2989(3) .0914(3) .061
C(35) .9158(5) .2437(3) .1448(3) .049
C(36) 1.0112(5) .2424(3) .2081(3) .049
C(37) 1.1050(5) .2985(3) .2211(3) .063
C(38) 1.1887(5) .2887(3) .2810(3) .068
C(39) 1.1809(5) .2287(4) .3262(3) .067
C(310) 1.0846(5) .1759(3) .3110(3) .062
F(13) .4535(8) -.1163(6) .0995(6) .138
F(18) 1.1470(7) -.0941(4) .0291(4) .097
F(23) .9251(12) -.0924(7) .4915(7) .176
F(28) .5034(5) .2548(3) .4270(3) .063
F(38) 1.2835(4) .3420(2) .2940(3) .117
P(1) .36250(10) .01740(10) .37540(10) .064
F(1a) .2862(4) -.0195(3) .3074(2) .118
F(1b) .2323(3) .0524(2) .4014(2) .094
F(1c) .3415(4) -.0581(2) .4204(2) .099
F(1d) .4927(3) -.0180(2) .3502(2) .099
F(1e) .4379(4) .0548(2) .4433(2) .109
F(1f) .3861(4) .0929(2) .3299(3) .111
P(2) .3519(2) .20900(10) .07590(10) .074
F(2a) .2273(4) .1766(3) .0327(3) .134
F(2b) .2827(4) .2872(3) .0878(3) .137
F(2c) .4786(4) .2408(3) .1184(3) .116
F(2d) .4215(5) .1306(3) .0634(3) .134
F(2e) .3049(4) .1759(3) .1482(3) .129
F(2f) .3992(5) .2395(3) .0039(3) .145
H(11) .571 .075 .236 ?
H(12) .425 -.018 .192 ?
H(13) .488 -.109 .110 ?
H(14) .700 -.110 .077 ?
H(17) .903 -.101 .054 ?
H(18) 1.121 -.087 .040 ?
H(19) 1.236 .012 .098 ?
H(110) 1.134 .093 .175 ?
H(21) 1.013 -.034 .277 ?
H(22) 1.030 -.110 .379 ?
H(23) .908 -.078 .473 ?
H(24) .775 .030 .467 ?
H(27) .663 .140 .451 ?
H(28) .534 .246 .419 ?
H(29) .543 .302 .306 ?
H(210) .678 .248 .225 ?
H(31) .680 .140 .086 ?
H(32) .666 .232 -.004 ?
H(33) .813 .333 -.002 ?
H(34) .974 .339 .093 ?
H(37) 1.111 .342 .190 ?
H(39) 1.240 .223 .367 ?
H(310) 1.077 .134 .343 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe N(11) 1.981(4)
Fe N(12) 1.965(4)
Fe N(21) 1.975(4)
Fe N(22) 1.969(4)
Fe N(31) 1.971(4)
Fe N(32) 1.978(4)
N(11) C(11) 1.351(6)
N(11) C(15) 1.347(6)
N(12) C(16) 1.359(6)
N(12) C(110) 1.355(6)
N(21) C(21) 1.351(7)
N(21) C(25) 1.355(6)
N(22) C(26) 1.343(6)
N(22) C(210) 1.337(6)
N(31) C(31) 1.346(6)
N(31) C(35) 1.361(6)
N(32) C(36) 1.345(6)
N(32) C(310) 1.352(6)
C(11) C(12) 1.373(8)
C(12) C(13) 1.358(9)
C(13) C(14) 1.387(9)
C(13) F(13) 1.341(9)
C(14) C(15) 1.385(8)
C(15) C(16) 1.474(7)
C(16) C(17) 1.368(7)
C(17) C(18) 1.370(8)
C(18) C(19) 1.351(8)
C(18) F(18) 1.301(8)
C(19) C(110) 1.381(8)
C(21) C(22) 1.353(8)
C(22) C(23) 1.360(9)
C(23) C(24) 1.371(9)
C(23) F(23) 1.371(12)
C(24) C(25) 1.381(8)
C(25) C(26) 1.470(8)
C(26) C(27) 1.388(7)
C(27) C(28) 1.368(9)
C(28) C(29) 1.352(9)
C(28) F(28) 1.339(8)
C(29) C(210) 1.395(8)
C(31) C(32) 1.367(7)
C(32) C(33) 1.368(8)
C(33) C(34) 1.370(8)
C(34) C(35) 1.376(7)
C(35) C(36) 1.478(7)
C(36) C(37) 1.385(7)
C(37) C(38) 1.368(8)
C(38) C(39) 1.341(8)
C(38) F(38) 1.359(6)
C(39) C(310) 1.369(7)
P(1) F(1a) 1.574(4)
P(1) F(1b) 1.595(4)
P(1) F(1c) 1.575(4)
P(1) F(1d) 1.592(4)
P(1) F(1e) 1.571(4)
P(1) F(1f) 1.586(4)
P(2) F(2a) 1.575(4)
P(2) F(2b) 1.556(4)
P(2) F(2c) 1.581(4)
P(2) F(2d) 1.565(4)
P(2) F(2e) 1.573(5)
P(2) F(2f) 1.555(5)
C(11) H(11) .951
C(12) H(12) .950
C(13) H(13) .950
C(14) H(14) .951
C(17) H(17) .951
C(18) H(18) .950
C(19) H(19) .950
C(110) H(110) .951
C(21) H(21) .950
C(22) H(22) .950
C(23) H(23) .950
C(24) H(24) .950
C(27) H(27) .950
C(28) H(28) .950
C(29) H(29) .951
C(210) H(210) .950
C(31) H(31) .951
C(32) H(32) .950
C(33) H(33) .951
C(34) H(34) .951
C(37) H(37) .951
C(39) H(39) .951
C(310) H(310) .951
