#------------------------------------------------------------------------------
#$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002057.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_2002057
loop_
_publ_author_name
'Rheingold, A. L.'
'White, C. B.'
'Macklin, P. D.'
'Geoffroy, G. L.'
_publ_section_title
;
 Bis(triphenylphosphine)iminium
 tetra-\m~3~-carbonyl-undecacarbonylchloro-<i>octahedro</i>-hexarhodium
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              80
_journal_page_last               81
_journal_paper_doi               10.1107/S0108270192005018
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C36 H30 N1 P2,C15 Cl1 O15 Rh6'
_chemical_formula_sum            'C51 H30 Cl N O15 P2 Rh6'
_chemical_formula_weight         1611.63
_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_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.94(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.167(4)
_cell_length_b                   10.186(2)
_cell_length_c                   33.424(7)
_cell_volume                     5422(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.90
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_F_000             3120
_cod_data_source_file            st0574.cif
_cod_data_source_block           st0574_structure_1_of_1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C51 H30 Cl1 N1 O15 P2 Rh6'
_cod_database_code               2002057
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
Rh(1) .79780(10) .41830(10) .15270(10) .0410(10)
Rh(2) .75060(10) .15640(10) .15200(10) .0450(10)
Rh(3) .63270(10) .35150(10) .15200(10) .0450(10)
Rh(4) .79820(10) .26560(10) .08460(10) .0400(10)
Rh(5) .68130(10) .46430(10) .08430(10) .0430(10)
Rh(6) .63320(10) .20330(10) .08260(10) .0450(10)
P(1) .21800(10) .2144(2) .18680(10) .0360(10)
P(2) .21120(10) .0764(2) .10710(10) .0390(10)
N(1) .2094(4) .1026(7) .1535(2) .037(3)
Cl(1) .9084(2) .3809(3) .05880(10) .0800(10)
O(1) .9433(4) .2114(7) .1543(2) .065(3)
C(1) .8749(5) .2416(9) .1414(2) .049(3)
O(2) .5672(4) .0641(7) .1538(2) .081(3)
C(2) .6127(5) .1400(9) .1425(3) .057(3)
O(3) .6857(4) .3193(6) .0023(2) .058(2)
C(3) .6987(5) .3200(8) .0376(2) .047(3)
O(4) .6732(4) .6514(6) .1572(2) .070(3)
C(4) .6854(5) .5474(8) .1457(3) .052(3)
O(5) .8562(4) .4475(8) .2438(2) .080(3)
C(5) .8335(5) .4366(9) .2105(2) .051(3)
O(6) .9246(4) .6143(7) .1347(2) .078(3)
C(6) .8770(5) .5406(9) .1403(3) .055(3)
O(7) .7939(5) .1296(8) .2431(2) .090(3)
C(7) .7764(6) .1390(9) .2089(3) .063(4)
O(8) .7948(5) -.1261(7) .1375(3) .108(4)
C(8) .7779(6) -.0213(9) .1424(3) .066(4)
O(9) .6421(4) .3520(8) .2429(2) .082(3)
C(9) .6377(5) .3546(9) .2084(3) .058(3)
O(10) .4601(5) .4381(10) .1353(2) .109(4)
C(10) .5135(6) .4085(10) .1402(3) .063(4)
O(11) .8332(5) .0226(7) .0401(2) .091(3)
C(11) .8230(5) .1126(8) .0579(3) .054(3)
O(12) .5138(5) .5723(8) .0430(2) .101(4)
C(12) .5748(6) .5302(10) .0585(3) .065(4)
O(13) .7767(5) .6889(7) .0537(2) .086(3)
C(13) .7418(7) .6028(11) .0640(3) .058(4)
O(14) .4549(4) .2563(8) .0400(2) .094(3)
C(14) .5206(7) .2341(11) .0568(3) .057(4)
O(15) .6342(5) -.0687(7) .0468(3) .106(4)
C(15) .6349(5) .0314(10) .0598(3) .060(4)
C(21) .3879(3) .1700(5) .20270(10) .045(3)
C(22) .4670 .1608 .2270 .055(3)
C(23) .4761 .1821 .2688 .061(4)
C(24) .4061 .2126 .2862 .054(3)
C(25) .3270 .2218 .2619 .044(3)
C(26) .3179 .2005 .2202 .033(3)
C(31) .2766(3) .4641(5) .1744(2) .046(3)
C(32) .2703 .5872 .1558 .061(4)
C(33) .1961 .6236 .1304 .060(4)
C(34) .1283 .5370 .1235 .054(3)
C(35) .1346 .4139 .1421 .045(3)
C(36) .2088 .3775 .1675 .035(3)
C(41) .1046(3) .0720(4) .2219(2) .047(3)
C(42) .0421 .0559 .2455 .060(4)
C(43) .0128 .1642 .2645 .058(4)
C(44) .0459 .2885 .2598 .064(4)
C(45) .1085 .3047 .2362 .047(3)
C(46) .1378 .1964 .2173 .036(3)
C(51) .1264(3) -.1064(6) .0539(2) .056(3)
C(52) .0594 -.1902 .0399 .066(4)
C(53) -.0085 -.1977 .0604 .070(4)
C(54) -.0094 -.1215 .0950 .065(4)
C(55) .0576 -.0377 .1090 .046(3)
C(56) .1255 -.0302 .0885 .041(3)
C(61) .1279(3) .2570(5) .0520(2) .052(3)
C(62) .1227 .3750 .0305 .059(4)
C(63) .1933 .4552 .0328 .054(3)
C(64) .2692 .4173 .0566 .054(3)
C(65) .2744 .2993 .0780 .049(3)
C(66) .2038 .2192 .0758 .036(3)
C(71) .3355(4) -.0043(6) .06400(10) .058(3)
C(72) .4064 -.0761 .0589 .069(4)
C(73) .4481 -.1528 .0907 .073(4)
C(74) .4188 -.1577 .1276 .066(4)
C(75) .3478 -.0860 .1326 .051(3)
C(76) .3062 -.0092 .1009 .041(3)
H(21) .3817 .1554 .1740 .080
H(22) .5152 .1398 .2150 .080
H(23) .5306 .1758 .2855 .080
H(24) .4124 .2272 .3150 .080
H(25) .2788 .2428 .2739 .080
H(31) .3277 .4390 .1919 .080
H(32) .3169 .6468 .1605 .080
H(33) .1917 .7083 .1176 .080
H(34) .0772 .5621 .1061 .080
H(35) .0880 .3543 .1374 .080
H(41) .1248 -.0025 .2089 .080
H(42) .0193 -.0297 .2488 .080
H(43) -.0303 .1531 .2897 .080
H(44) .0257 .3631 .2729 .080
H(45) .1313 .3903 .2330 .080
H(51) .1732 -.1013 .0397 .080
H(52) .0600 -.2427 .0161 .080
H(53) -.0546 -.2554 .0508 .080
H(54) -.0562 -.1267 .1092 .080
H(55) .0570 .0148 .1329 .080
H(61) .0793 .2019 .0505 .080
H(62) .0705 .4010 .0142 .080
H(63) .1897 .5364 .0180 .080
H(64) .3178 .4725 .0581 .080
H(65) .3266 .2733 .0944 .080
H(71) .3068 .0485 .0421 .080
H(72) .4266 -.0727 .0336 .080
H(73) .4969 -.2022 .0872 .080
H(74) .4474 -.2105 .1495 .080
H(75) .3276 -.0894 .1580 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Rh(2) Rh(1) Rh(3) 59.80(10)
Rh(3) Rh(1) Rh(4) 89.70(10)
Rh(3) Rh(1) Rh(5) 60.60(10)
Rh(2) Rh(1) C(1) 52.5(2)
Rh(4) Rh(1) C(1) 48.2(2)
Rh(2) Rh(1) C(4) 110.4(2)
Rh(4) Rh(1) C(4) 111.4(2)
C(1) Rh(1) C(4) 156.8(3)
Rh(3) Rh(1) C(5) 98.8(2)
Rh(5) Rh(1) C(5) 149.7(2)
C(4) Rh(1) C(5) 98.4(3)
Rh(3) Rh(1) C(6) 149.0(3)
Rh(5) Rh(1) C(6) 95.6(2)
C(4) Rh(1) C(6) 99.2(3)
Rh(1) Rh(2) Rh(3) 59.70(10)
Rh(3) Rh(2) Rh(4) 90.00(10)
Rh(3) Rh(2) Rh(6) 60.10(10)
Rh(1) Rh(2) C(1) 52.0(2)
Rh(4) Rh(2) C(1) 48.3(2)
Rh(1) Rh(2) C(2) 110.1(2)
Rh(4) Rh(2) C(2) 109.4(2)
C(1) Rh(2) C(2) 155.0(3)
Rh(3) Rh(2) C(7) 95.8(3)
Rh(6) Rh(2) C(7) 149.4(3)
C(2) Rh(2) C(7) 100.4(4)
Rh(3) Rh(2) C(8) 150.1(3)
Rh(6) Rh(2) C(8) 99.6(3)
C(2) Rh(2) C(8) 99.3(4)
Rh(1) Rh(3) Rh(2) 60.50(10)
Rh(2) Rh(3) Rh(5) 90.30(10)
Rh(2) Rh(3) Rh(6) 60.30(10)
Rh(1) Rh(3) C(2) 111.3(2)
Rh(5) Rh(3) C(2) 110.1(2)
Rh(1) Rh(3) C(4) 51.9(2)
Rh(5) Rh(3) C(4) 51.3(2)
C(2) Rh(3) C(4) 158.3(3)
Rh(2) Rh(3) C(9) 95.9(3)
Rh(6) Rh(3) C(9) 147.8(3)
C(4) Rh(3) C(9) 97.6(4)
Rh(2) Rh(3) C(10) 149.2(3)
Rh(6) Rh(3) C(10) 97.8(3)
C(4) Rh(3) C(10) 95.4(4)
Rh(1) Rh(4) Rh(2) 60.60(10)
Rh(2) Rh(4) Rh(5) 90.70(10)
Rh(2) Rh(4) Rh(6) 60.90(10)
Rh(1) Rh(4) Cl(1) 97.30(10)
Rh(5) Rh(4) Cl(1) 100.80(10)
Rh(1) Rh(4) C(1) 53.3(2)
Rh(5) Rh(4) C(1) 112.7(2)
Cl(1) Rh(4) C(1) 91.3(2)
Rh(2) Rh(4) C(3) 115.5(2)
Rh(6) Rh(4) C(3) 55.2(2)
C(1) Rh(4) C(3) 163.1(3)
Rh(2) Rh(4) C(11) 99.6(3)
Rh(6) Rh(4) C(11) 94.8(3)
Rh(2) Rh(1) Rh(4) 59.40(10)
Rh(2) Rh(1) Rh(5) 90.50(10)
Rh(4) Rh(1) Rh(5) 60.50(10)
Rh(3) Rh(1) C(1) 111.4(2)
Rh(5) Rh(1) C(1) 108.5(2)
Rh(3) Rh(1) C(4) 51.0(2)
Rh(5) Rh(1) C(4) 51.6(2)
Rh(2) Rh(1) C(5) 97.8(3)
Rh(4) Rh(1) C(5) 147.0(3)
C(1) Rh(1) C(5) 99.5(3)
Rh(2) Rh(1) C(6) 145.2(3)
Rh(4) Rh(1) C(6) 95.4(3)
C(1) Rh(1) C(6) 94.3(3)
C(5) Rh(1) C(6) 93.4(4)
Rh(1) Rh(2) Rh(4) 60.00(10)
Rh(1) Rh(2) Rh(6) 89.30(10)
Rh(4) Rh(2) Rh(6) 59.40(10)
Rh(3) Rh(2) C(1) 110.8(2)
Rh(6) Rh(2) C(1) 107.5(2)
Rh(3) Rh(2) C(2) 51.1(2)
Rh(6) Rh(2) C(2) 50.4(2)
Rh(1) Rh(2) C(7) 94.0(3)
Rh(4) Rh(2) C(7) 145.5(3)
C(1) Rh(2) C(7) 98.4(4)
Rh(1) Rh(2) C(8) 147.6(3)
Rh(4) Rh(2) C(8) 98.0(3)
C(1) Rh(2) C(8) 95.7(4)
C(7) Rh(2) C(8) 93.7(4)
Rh(1) Rh(3) Rh(5) 59.50(10)
Rh(1) Rh(3) Rh(6) 89.90(10)
Rh(5) Rh(3) Rh(6) 59.90(10)
Rh(2) Rh(3) C(2) 51.4(2)
Rh(6) Rh(3) C(2) 50.5(2)
Rh(2) Rh(3) C(4) 112.1(2)
Rh(6) Rh(3) C(4) 110.9(2)
Rh(1) Rh(3) C(9) 96.6(2)
Rh(5) Rh(3) C(9) 147.8(3)
Rh(1) Rh(3) C(10) 146.7(3)
Rh(5) Rh(3) C(10) 96.8(3)
C(2) Rh(3) C(10) 98.3(4)
C(9) Rh(3) C(10) 93.8(4)
Rh(1) Rh(4) Rh(5) 59.50(10)
Rh(1) Rh(4) Rh(6) 90.50(10)
Rh(5) Rh(4) Rh(6) 60.40(10)
Rh(2) Rh(4) Cl(1) 145.10(10)
Rh(6) Rh(4) Cl(1) 151.90(10)
Rh(2) Rh(4) C(1) 54.1(2)
Rh(6) Rh(4) C(1) 114.7(2)
Rh(1) Rh(4) C(3) 110.7(2)
Rh(5) Rh(4) C(3) 51.3(2)
Cl(1) Rh(4) C(3) 96.9(2)
Rh(1) Rh(4) C(11) 153.3(2)
Rh(5) Rh(4) C(11) 144.0(2)
Cl(1) Rh(4) C(11) 90.2(3)
C(1) Rh(4) C(11) 101.1(3)
Rh(1) Rh(5) Rh(3) 59.90(10)
Rh(3) Rh(5) Rh(4) 89.00(10)
Rh(3) Rh(5) Rh(6) 60.00(10)
Rh(1) Rh(5) C(3) 108.9(2)
Rh(4) Rh(5) C(3) 48.9(2)
Rh(1) Rh(5) C(4) 52.0(2)
Rh(4) Rh(5) C(4) 111.4(2)
C(3) Rh(5) C(4) 158.2(3)
Rh(3) Rh(5) C(12) 98.8(3)
Rh(6) Rh(5) C(12) 95.8(3)
C(4) Rh(5) C(12) 99.5(4)
Rh(3) Rh(5) C(13) 146.3(3)
Rh(6) Rh(5) C(13) 149.8(3)
C(4) Rh(5) C(13) 96.3(4)
Rh(2) Rh(6) Rh(3) 59.60(10)
Rh(3) Rh(6) Rh(4) 89.80(10)
Rh(3) Rh(6) Rh(5) 60.10(10)
Rh(2) Rh(6) C(2) 51.1(2)
Rh(4) Rh(6) C(2) 110.4(2)
Rh(2) Rh(6) C(3) 108.0(2)
Rh(4) Rh(6) C(3) 48.8(2)
C(2) Rh(6) C(3) 155.2(3)
Rh(3) Rh(6) C(14) 98.6(3)
Rh(5) Rh(6) C(14) 95.4(3)
C(3) Rh(6) C(14) 97.5(4)
Rh(3) Rh(6) C(15) 146.7(3)
Rh(5) Rh(6) C(15) 149.8(3)
C(3) Rh(6) C(15) 99.9(3)
N(1) P(1) C(26) 109.8(3)
C(26) P(1) C(36) 107.9(2)
C(26) P(1) C(46) 107.4(2)
N(1) P(2) C(56) 107.5(3)
C(56) P(2) C(66) 108.8(2)
C(56) P(2) C(76) 106.9(3)
P(1) N(1) P(2) 143.1(5)
Rh(1) C(1) Rh(4) 78.5(3)
Rh(1) C(1) O(1) 132.1(7)
Rh(4) C(1) O(1) 138.2(7)
Rh(2) C(2) Rh(6) 78.5(3)
Rh(2) C(2) O(2) 132.7(7)
Rh(6) C(2) O(2) 133.9(7)
Rh(4) C(3) Rh(6) 76.0(3)
Rh(4) C(3) O(3) 137.1(7)
Rh(6) C(3) O(3) 129.3(6)
Rh(1) C(4) Rh(5) 76.3(3)
Rh(1) C(4) O(4) 133.7(6)
Rh(5) C(4) O(4) 132.9(7)
Rh(1) C(6) O(6) 177.0(8)
Rh(2) C(8) O(8) 178.6(9)
Rh(3) C(10) O(10) 177.3(11)
Rh(5) C(12) O(12) 177.7(9)
Rh(6) C(14) O(14) 176.6(10)
C(3) Rh(4) C(11) 93.6(3)
Rh(1) Rh(5) Rh(4) 60.10(10)
Rh(1) Rh(5) Rh(6) 90.10(10)
Rh(4) Rh(5) Rh(6) 59.10(10)
Rh(3) Rh(5) C(3) 113.1(2)
Rh(6) Rh(5) C(3) 54.1(2)
Rh(3) Rh(5) C(4) 50.8(2)
Rh(6) Rh(5) C(4) 110.4(2)
Rh(1) Rh(5) C(12) 150.8(3)
Rh(4) Rh(5) C(12) 145.2(3)
C(3) Rh(5) C(12) 97.5(4)
Rh(1) Rh(5) C(13) 95.8(3)
Rh(4) Rh(5) C(13) 98.7(3)
C(3) Rh(5) C(13) 96.2(4)
C(12) Rh(5) C(13) 93.3(4)
Rh(2) Rh(6) Rh(4) 59.70(10)
Rh(2) Rh(6) Rh(5) 90.00(10)
Rh(4) Rh(6) Rh(5) 60.40(10)
Rh(3) Rh(6) C(2) 51.0(2)
Rh(5) Rh(6) C(2) 110.7(2)
Rh(3) Rh(6) C(3) 109.4(2)
Rh(5) Rh(6) C(3) 50.2(2)
Rh(2) Rh(6) C(14) 150.6(3)
Rh(4) Rh(6) C(14) 145.8(3)
C(2) Rh(6) C(14) 100.4(4)
Rh(2) Rh(6) C(15) 96.9(2)
Rh(4) Rh(6) C(15) 98.1(3)
C(2) Rh(6) C(15) 96.3(4)
C(14) Rh(6) C(15) 92.8(4)
N(1) P(1) C(36) 115.2(3)
N(1) P(1) C(46) 110.1(3)
C(36) P(1) C(46) 106.2(2)
N(1) P(2) C(66) 115.3(3)
N(1) P(2) C(76) 110.8(3)
C(66) P(2) C(76) 107.3(3)
Rh(1) C(1) Rh(2) 75.5(3)
Rh(2) C(1) Rh(4) 77.6(2)
Rh(2) C(1) O(1) 130.9(7)
Rh(2) C(2) Rh(3) 77.6(3)
Rh(3) C(2) Rh(6) 78.5(3)
Rh(3) C(2) O(2) 133.2(7)
Rh(4) C(3) Rh(5) 79.8(3)
Rh(5) C(3) Rh(6) 75.7(3)
Rh(5) C(3) O(3) 134.6(6)
Rh(1) C(4) Rh(3) 77.0(3)
Rh(3) C(4) Rh(5) 78.0(3)
Rh(3) C(4) O(4) 135.2(7)
Rh(1) C5) O(5) 178.2(8)
Rh(2) C(7) O(7) 178.3(9)
Rh(3) C(9) O(9) 177.4(8)
Rh(4) C(11) O(11) 175.3(7)
Rh(5) C(13) O(13) 176.4(10)
Rh(6) C(15) O(15) 178.5(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Rh(1) Rh(2) 2.7740(10)
Rh(1) Rh(4) 2.7570(10)
Rh(1) C(1) 2.257(9)
Rh(1) C(5) 1.928(8)
Rh(2) Rh(3) 2.7530(10)
Rh(2) Rh(6) 2.7730(10)
Rh(2) C(2) 2.202(9)
Rh(2) C(8) 1.903(9)
Rh(3) Rh(6) 2.7680(10)
Rh(3) C(4) 2.195(9)
Rh(3) C(10) 1.986(9)
Rh(4) Rh(6) 2.7310(10)
Rh(4) C(1) 2.096(7)
Rh(4) C(11) 1.872(9)
Rh(5) C(3) 2.195(8)
Rh(5) C(12) 1.909(9)
Rh(6) C(2) 2.180(9)
Rh(6) C(14) 1.902(10)
P(1) N(1) 1.583(7)
P(1) C(36) 1.778(5)
P(2) N(1) 1.578(7)
P(2) C(66) 1.784(6)
O(1) C(1) 1.157(10)
O(3) C(3) 1.162(9)
O(5) C(5) 1.116(10)
O(7) C(7) 1.135(11)
O(9) C(9) 1.142(11)
O(11) C(11) 1.122(12)
O(13) C(13) 1.129(13)
O(15) C(15) 1.109(12)
Rh(1) Rh(3) 2.7510(10)
Rh(1) Rh(5) 2.7400(10)
Rh(1) C(4) 2.223(9)
Rh(1) C(6) 1.882(9)
Rh(2) Rh(4) 2.7400(10)
Rh(2) C(1) 2.273(8)
Rh(2) C(7) 1.881(9)
Rh(3) Rh(5) 2.7720(10)
Rh(3) C(2) 2.194(9)
Rh(3) C(9) 1.872(9)
Rh(4) Rh(5) 2.7680(10)
Rh(4) Cl(1) 2.413(3)
Rh(4) C(3) 2.118(7)
Rh(5) Rh(6) 2.7670(10)
Rh(5) C(4) 2.211(8)
Rh(5) C(13) 1.906(11)
Rh(6) C(3) 2.313(9)
Rh(6) C(15) 1.913(10)
P(1) C(26) 1.804(5)
P(1) C(46) 1.791(6)
P(2) C(56) 1.785(5)
P(2) C(76) 1.809(6)
O(2) C(2) 1.174(12)
O(4) C(4) 1.155(11)
O(6) C(6) 1.115(12)
O(8) C(8) 1.121(12)
O(10) C(10) 0.904(12)
O(12) C(12) 1.118(12)
O(14) C(14) 1.135(12)