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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/2/00/15/2001572.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_2001572
loop_
_publ_author_name
'Buys, I. E.'
'Field, L. D.'
'Hambley, T. W.'
'McQueen, A. E. D.'
_publ_section_title
;
 Structure of
 [FeH(N₂){(H₅C₂)₂PCH₂CH₂P(C₂H₅)₂}₂]BPh₄
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1056
_journal_page_last               1059
_journal_paper_doi               10.1107/S0108270193000903
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C44 H69 B1 Fe1 N2 P4'
_chemical_formula_sum            'C44 H69 B Fe N2 P4'
_chemical_formula_weight         816.6
_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                 111.20(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.493(3)
_cell_length_b                   13.691(4)
_cell_length_c                   21.422(8)
_cell_volume                     4510(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.503
_exptl_crystal_density_diffrn    1.203
_cod_data_source_file            hl1022.cif
_cod_data_source_block           hl1022_structure_1_of_1
_cod_original_cell_volume        4509.8
_cod_original_formula_sum        'C44 H69 B1 Fe1 N2 P4'
_cod_database_code               2001572
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
Fe .37890(10) .72190(10) .10630(10)
H .0336(3) .0728(4) .0149(3)
P(1) .25870(10) .77640(10) .02690(10)
P(2) .41330(10) .87960(10) .12880(10)
P(3) .33120(10) .56660(10) .09680(10)
P(4) .47850(10) .66900(10) .20290(10)
N(1) .4426(3) .7027(4) .0533(3)
N(2) .4785(5) .6911(7) .0211(4)
C(1) .0734(5) .7942(6) -.0158(4)
C(2) .1529(4) .7349(5) .0272(3)
C(3) .2942(7) .8252(8) -.0913(4)
C(4) .2457(5) .7591(6) -.0620(3)
C(5) .2510(4) .9104(5) .0343(3)
C(6) .3419(5) .9534(5) .0586(4)
C(7) .3873(6) 1.0338(7) .2160(5)
C(8) .3838(6) .9326(7) .2049(4)
C(9) .5450(7) .9775(10) .1036(5)
C(10) .5212(5) .9247(7) .1421(5)
C(11) .6375(8) .6576(10) .1838(7)
C(12) .5955(6) .6894(10) .2247(7)
C(13) .3898(7) .7093(7) .2938(4)
C(14) .4774(6) .7118(6) .2841(4)
C(15) .4715(4) .0358(5) .2111(3)
C(16) .4249(4) .4900(5) .1432(2)
C(17) .2210(7) .4389(6) .1388(5)
C(18) .2525(5) .5415(5) .1377(4)
C(19) .3451(6) .4948(5) -.0240(4)
C(20) .2849(3) .5007(4) .0166(3)
B .1126(4) .2286(4) .8812(3)
C(21) .1903(3) .2160(3) .9536(3)
C(22) .2785(3) .2342(4) .9636(3)
C(23) .3439(3) .2364(4) 1.0267(3)
C(24) .3239(4) .2194(4) 1.0833(3)
C(25) .2414(4) .1998(4) 1.0762(3)
C(26) .1757(3) .1981(4) 1.0128(3)
C(27) .0252(3) .1661(3) .8721(3)
C(28) .0273(3) .0734(3) .8995(3)
C(29) -.0458(4) .0175(4) .8879(3)
C(30) -.1250(4) .0519(4) .8476(3)
C(31) -.1313(3) .1412(5) .8192(3)
C(32) -.0573(3) .1970(4) .8314(3)
C(33) .1401(3) .1915(4) .8183(3)
C(34) .2017(4) .1191(4) .8249(3)
C(35) .2178(4) .0838(6) .7678(4)
C(36) .1739(5) .1183(6) .7060(4)
C(37) .1102(5) .1868(6) .6979(3)
C(38) .0950(4) .2219(5) .7529(3)
C(39) .0933(3) .3483(3) .8770(2)
C(40) .1297(3) .4157(4) .8461(2)
C(41) .1167(4) .5160(4) .8482(3)
C(42) .0668(4) .5511(4) .8814(3)
C(43) .0289(4) .4888(4) .9132(3)
C(44) .0427(4) .3883(4) .9104(3)
H(1A) .0220(10) .7660(10) -.0110(10)
H(1B) .0690(10) .7930(10) -.0610(10)
H(1C) .0790(10) .8610(10) .00(10)
H(2A) .1550(10) .7360(10) .0730(10)
H(2B) .1450(10) .6680(10) .0110(10)
H(3A) .2820(10) .8090(10) -.1370(10)
H(3B) .3560(10) .8180(10) -.0650(10)
H(3C) .2770(10) .8920(10) -.0870(10)
H(4A) .1840(10) .7670(10) -.0880(10)
H(4B) .2630(10) .6930(10) -.0660(10)
H(5A) .2240(10) .9250(10) .0670(10)
H(5B) .2160(10) .9380(10) -.0080(10)
H(6A) .3640(10) .9530(10) .0220(10)
H(6B) .3400(10) 1.0200(10) .0730(10)
H(7A) .3730(10) 1.0450(10) .2550(10)
H(7B) .3450(10) 1.0660(10) .1780(10)
H(7C) .4450(10) 1.0600(10) .2230(10)
H(8A) .4260(10) .9040(10) .2450(10)
H(8B) .3260(10) .9100(10) .1990(10)
H(9A) .6070(10) .9870(10) .1240(10)
H(9B) .5150(10) 1.0390(10) .1010(10)
H(9C) .5310(10) .9520(10) .0590(10)
H(10A) .5550(10) .8670(10) .1430(10)
H(10B) .5400(10) .9540(10) .1860(10)
H(11A) .6990(10) .6720(10) .2020(10)
H(11B) .6110(10) .6920(10) .1420(10)
H(11C) .6300(10) .5880(10) .1760(10)
H(12A) .6250(10) .6550(10) .2660(10)
H(12B) .6060(10) .7590(10) .2320(10)
H(13A) .3970(10) .7310(10) .3390(10)
H(13B) .3650(10) .6440(10) .2870(10)
H(13C) .3510(10) .7530(10) .2610(10)
H(14A) .5000(10) .7780(10) .2920(10)
H(14B) .5150(10) .6680(10) .3180(10)
H(15A) .4400(10) .5220(10) .2400(10)
H(15B) .5300(10) .5090(10) .2300(10)
H(16A) .4640(10) .4850(10) .1190(10)
H(16B) .4040(10) .4260(10) .1490(10)
H(17A) .1800(10) .4380(10) .1620(10)
H(17B) .2700(10) .3970(10) .1620(10)
H(17C) .1920(10) .4160(10) .0930(10)
H(18A) .2020(10) .5820(10) .1150(10)
H(18B) .2790(10) .5620(10) .1840(10)
H(19A) .3150(10) .4590(10) -.0640(10)
H(19B) .3980(10) .4600(10) .0020(10)
H(19C) .3600(10) .5600(10) -.0340(10)
H(20A) .2320(10) .5350(10) -.0090(10)
H(20B) .2700(10) .4350(10) .0260(10)
H(22) .2940(10) .2470(10) .9250(10)
H(23) .4030(10) .2500(10) 1.0300(10)
H(24) .3700(10) .2200(10) 1.1270(10)
H(25) .2270(10) .1890(10) 1.1160(10)
H(26) .1170(10) .1830(10) 1.0100(10)
H(28) .0830(10) .0480(10) .9290(10)
H(29) -.0400(10) -.0450(10) .9080(10)
H(30) -.1760(10) .0120(10) .8390(10)
H(31) -.1860(10) .1660(10) .7900(10)
H(32) -.0620(10) .2610(10) .8110(10)
H(34) .2340(10) .0930(10) .8690(10)
H(35) .2620(10) .0340(10) .7740(10)
H(36) .1860(10) .0940(10) .6680(10)
H(37) .0760(10) .2100(10) .6530(10)
H(38) .0510(10) .2720(10) .7460(10)
H(40) .1660(10) .3920(10) .8220(10)
H(41) .1430(10) .5600(10) .8260(10)
H(42) .0580(10) .6210(10) .8830(10)
H(43) -.0060(10) .5140(10) .9370(10)
H(44) .0160(10) .3450(10) .9330(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P(1) Fe P(2) 85.80(10)
P(1) Fe P(4) 165.10(10)
P(2) Fe P(4) 93.90(10)
N(1) Fe P(1) 97.2(2)
N(1) Fe P(3) 94.0(2)
H Fe P(1) 87.9(2)
H Fe P(3) 82.3(2)
H Fe N(1) 173.8(2)
C(2) P(1) Fe 118.5(2)
C(5) P(1) Fe 109.7(2)
C(8) P(2) Fe 114.0(3)
C(16) P(3) Fe 107.0(2)
C(20) P(3) Fe 124.1(2)
C(14) P(4) Fe 120.9(3)
C(4) P(1) C(2) 102.0(3)
C(5) P(1) C(2) 102.2(3)
C(10) P(2) C(6) 104.2(4)
C(18) P(3) C(16) 103.7(3)
C(20) P(3) C(18) 103.1(3)
C(15) P(4) C(12) 102.9(5)
C(1) C(2) P(1) 116.1(5)
C(6) C(5) P(1) 108.9(5)
C(7) C(8) P(2) 119.3(8)
C(15) C(16) P(3) 108.6(5)
C(19) C(20) P(3) 114.7(4)
C(13) C(14) P(4) 116.9(5)
P(1) Fe P(3) 93.60(10)
P(2) Fe P(3) 169.50(10)
P(3) Fe P(4) 84.00(10)
N(1) Fe P(2) 96.5(2)
N(1) Fe P(4) 97.6(2)
H Fe P(2) 87.2(2)
H Fe P(4) 77.2(2)
N(2) N(1) Fe 178.5(5)
C(4) P(1) Fe 118.9(3)
C(6) P(2) Fe 108.4(2)
C(10) P(2) Fe 121.5(3)
C(18) P(3) Fe 114.6(2)
C(12) P(4) Fe 122.5(5)
C(15) P(4) Fe 110.9(2)
C(5) P(1) C(4) 103.3(3)
C(8) P(2) C(6) 101.2(4)
C(10) P(2) C(8) 105.3(4)
C(20) P(3) C(16) 102.0(3)
C(14) P(4) C(12) 94.6(6)
C(15) P(4) C(14) 101.7(3)
C(3) C(4) P(1) 118.4(5)
C(5) C(6) P(2) 109.2(5)
C(9) C(10) P(2) 128.0(7)
C(17) C(18) P(3) 119.3(7)
C(11) C(12) P(4) 121.2(9)
C(16) C(15) P(4) 110.3(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe P(1) 2.2240(10)
Fe P(2) 2.240(2)
Fe N(1) 1.825(7)
N(1) N(2) 1.070(12)
P(1) C(2) 1.838(7)
P(2) C(10) 1.806(9)
P(2) C(8) 2.000(10)
P(3) C(16) 1.834(6)
P(4) C(15) 1.840(7)
((4) C(14) 1.842(9)
C(1) C(2) 1.535(9)
C(5) C(6) 1.516(10)
C(9) C(10) 1.261(17)
C(13) C(14) 1.533(17)
C(17) C(18) 1.501(11)
C(21) B 1.624(7)
C(33) B 1.649(9)
C(22) C(21) 1.414(8)
C(23) C(22) 1.392(7)
C(25) C(24) 1.341(9)
C(28) C(27) 1.393(7)
C(29) C(28) 1.375(8)
C(31) C(30) 1.354(8)
C(34) C(33) 1.389(8)
C(35) C(34) 1.426(12)
C(44) C(39) 1.392(9)
C(42) C(41) 1.356(10)
Fe P(3) 2.250(2)
Fe P(4) 2.246(2)
Fe H 1.35(7)
P(1) C(5) 1.849(7)
P(1) C(4) 1.853(7)
P(2) C(6) 1.841(7)
P(3) C(20) 1.845(5)
P(3) C(18) 1.841(9)
P(4) C(12) 1.834(10)
C(19) C(20) 1.542(12)
C(3) C(4) 1.488(14)
C(7) C(8) 1.404(14)
C(11) C(12) 1.37(2)
C(15) C(16) 1.514(9)
C(39) B 1.667(7)
C(27) B 1.626(8)
C(44) C(43) 1.399(8)
C(26) C(21) 1.397(8)
C(24) C(23) 1.388(10)
C(26) C(25) 1.399(7)
C(32) C(27) 1.391(6)
C(30) C(29) 1.362(7)
C(32) C(31) 1.382(8)
C(38) C(33) 1.390(7)
C(40) C(39) 1.393(8)
C(41) C(40) 1.392(7)
C(43) C(42) 1.374(10)
