#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/15/2001599.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_2001599
loop_
_publ_author_name
'Bachman, R. E.'
'Whitmire, K. H.'
_publ_section_title
;
 Bis[bis(triphenylphosphine)iminium] dodecacarbonylhexanickelate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1121
_journal_page_last               1123
_journal_paper_doi               10.1107/S0108270193001830
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '(C36 H30 N1 P2)2,(Ni6 (CO)12)'
_chemical_formula_sum            'C84 H60 N2 Ni6 O12 P4'
_chemical_formula_weight         1765.5
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.24(3)
_cell_angle_beta                 119.04(2)
_cell_angle_gamma                81.41(3)
_cell_formula_units_Z            1
_cell_length_a                   13.299(4)
_cell_length_b                   13.343(4)
_cell_length_c                   13.051(5)
_cell_volume                     1943.7(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.57
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             902
_cod_data_source_file            hh1042.cif
_cod_data_source_block           hh1042_structure_1_of_1
_cod_original_cell_volume        1943.0(10)
_cod_database_code               2001599
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni(1) .00875(4) .13790(3) .01932(4)
Ni(2) .11318(4) .02898(3) .15715(4)
Ni(3) -.09143(4) .04660(3) .07475(4)
P(1) .74757(7) .42875(6) .29895(7)
P(2) .50807(7) .34849(7) .17098(8)
O(1) .0097(3) .2814(2) -.1094(3)
O(2) .3248(3) -.0628(3) .3128(3)
O(3) -.3090(3) .0144(3) .0584(3)
O(12) .2491(2) .1886(2) .1736(3)
O(13) -.2181(2) .2239(2) -.0198(3)
O(23) .0204(3) -.0202(3) .2971(3)
N(1) .6218(2) .3964(2) .1970(2)
C(1) .0088(3) .2261(3) -.0574(4)
C(2) .2414(4) -.0245(3) .2528(4)
C(3) -.2224(4) .0252(3) .0661(4)
C(12) .1669(3) .1403(3) .1350(3)
C(13) -.1401(3) .1658(3) .0088(3)
C(23) .0158(4) .0047(3) .2159(4)
C(111) .8322(3) .4373(2) .2287(3)
C(112) .9387(3) .3887(3) .2598(3)
C(113) 1.0035(3) .3997(3) .2069(3)
C(114) .9624(3) .4595(3) .1241(3)
C(115) .8560(3) .5066(3) .0916(3)
C(116) .7902(3) .4960(3) .1433(3)
C(121) .7527(3) .5557(2) .3970(3)
C(122) .8330(3) .6282(3) .4283(3)
C(123) .8363(4) .7248(3) .5045(3)
C(124) .7596(4) .7501(3) .5496(3)
C(125) .6793(4) .6792(3) .5193(4)
C(126) .6752(3) .5820(3) .4439(3)
C(131) .8165(3) .3371(2) .3925(3)
C(132) .8692(3) .3679(3) .5171(3)
C(133) .9162(3) .2930(4) .5839(3)
C(134) .9104(4) .1896(4) .5276(4)
C(135) .8593(4) .1581(3) .4033(4)
C(136) .8122(3) .2310(3) .3354(3)
C(211) .4327(3) .2896(2) .0120(3)
C(212) .3217(3) .2550(3) -.0388(3)
C(213) .2640(4) .2083(3) -.1601(4)
C(214) .3169(5) .1955(3) -.2296(4)
C(215) .4273(5) .2288(3) -.1807(4)
C(216) .4864(3) .2759(3) -.0588(3)
C(221) .5282(3) .2504(3) .2498(3)
C(222) .5643(3) .2765(3) .3732(3)
C(223) .5850(4) .2001(4) .4338(4)
C(224) .5691(4) .0975(4) .3724(5)
C(225) .5344(4) .0699(3) .2515(4)
C(226) .5146(3) .1461(3) .1892(3)
C(231) .4155(3) .4497(3) .2059(3)
C(232) .3428(3) .4340(3) .2471(3)
C(233) .2750(3) .5161(4) .2727(4)
C(234) .2768(3) .6114(3) .2545(4)
C(235) .3473(4) .6272(3) .2111(4)
C(236) .4171(3) .5473(3) .1877(3)
H(112) .9675 .3477 .3177
H(113) 1.0767 .3658 .2282
H(114) 1.0078 .4681 .0892
H(115) .8274 .5469 .0330
H(116) .7164 .5288 .1205
H(122) .8865 .6115 .3970
H(123) .8924 .7739 .5258
H(124) .7620 .8168 .6017
H(125) .6258 .6971 .5504
H(126) .6169 .5330 .4239
H(132) .8733 .4400 .5567
H(133) .9527 .3139 .6697
H(134) .9417 .1389 .5743
H(135) .8567 .0860 .3646
H(136) .7767 .2093 .2497
H(212) .2850 .2636 .0102
H(213) .1875 .1851 -.1951
H(214) .2772 .1628 -.3132
H(215) .4633 .2195 -.2305
H(216) .5632 .2986 -.0242
H(222) .5747 .3478 .4161
H(223) .6105 .2187 .5184
H(224) .5819 .0451 .4142
H(225) .5240 -.0017 .2095
H(226) .4919 .1265 .1052
H(232) .3392 .3673 .2580
H(233) .2263 .5057 .3031
H(234) .2295 .6670 .2722
H(235) .3478 .6933 .1972
H(236) .4668 .5588 .1589
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Ni(2) Ni(1) Ni(2A) 91.01(3)
Ni(2) Ni(1) Ni(3) 60.12(3)
Ni(2) Ni(1) Ni(3A) 65.27(3)
Ni(2) Ni(1) C(1) 149.40(10)
Ni(2) Ni(1) C(12) 50.60(10)
Ni(2) Ni(1) C(13) 108.60(10)
Ni(2A) Ni(1) Ni(3) 65.65(3)
Ni(2A) Ni(1) Ni(3A) 51.69(2)
Ni(2A) Ni(1) C(1) 105.20(10)
Ni(2A) Ni(1) C(12) 127.50(10)
Ni(2A) Ni(1) C(13) 77.80(10)
Ni(3) Ni(1) Ni(3A) 91.43(3)
Ni(3) Ni(1) C(1) 150.30(10)
Ni(3) Ni(1) C(12) 107.9(2)
Ni(3) Ni(1) C(13) 51.00(10)
Ni(3A) Ni(1) C(1) 104.80(10)
Ni(3A) Ni(1) C(12) 77.80(10)
Ni(3A) Ni(1) C(13) 127.70(10)
C(1) Ni(1) C(12) 99.8(2)
C(1) Ni(1) C(13) 100.2(2)
C(12) Ni(1) C(13) 141.2(2)
Ni(1A) Ni(2) C(23) 79.00(10)
Ni(3) Ni(2) Ni(3A) 90.42(3)
Ni(3) Ni(2) C(2) 148.5(2)
Ni(3) Ni(2) C(12) 108.10(10)
Ni(3) Ni(2) C(23) 50.30(10)
Ni(3A) Ni(2) C(2) 106.1(2)
Ni(3A) Ni(2) C(12) 77.00(10)
Ni(2) Ni(3) Ni(2A) 89.58(4)
Ni(2) Ni(3) C(3) 152.30(10)
Ni(2) Ni(3) C(13) 108.60(10)
Ni(2) Ni(3) C(23) 51.0(2)
Ni(2A) Ni(3) C(3) 107.10(10)
Ni(2A) Ni(3) C(13) 76.40(10)
Ni(2A) Ni(3) C(23) 127.80(10)
C(3) Ni(3) C(13) 96.9(2)
C(3) Ni(3) C(23) 102.0(2)
Ni(1) C(12) Ni(2) 78.2(2)
Ni(1) C(12) O(12) 140.0(3)
Ni(2) C(12) O(12) 141.6(3)
Ni(1) C(13) Ni(3) 77.80(10)
Ni(1) C(13) O(13) 141.9(4)
Ni(3) C(13) O(13) 140.3(4)
Ni(2) C(23) Ni(3) 78.7(2)
Ni(2) C(23) O(23) 140.6(3)
Ni(3) C(23) O(23) 140.7(4)
Ni(3A) Ni(2) C(23) 128.10(10)
C(2) Ni(2) C(12) 101.8(2)
C(2) Ni(2) C(23) 99.5(2)
C(12) Ni(2) C(23) 140.0(2)
C(13) Ni(3) C(23) 141.3(2)
Ni(1) C(1) O(1) 178.1(4)
Ni(2) C(2) O(2) 177.7(4)
Ni(3) C(3) O(3) 177.3(4)
Ni(1) Ni(2) Ni(1A) 88.99(3)
Ni(1) Ni(2) Ni(3) 59.88(3)
Ni(1) Ni(2) Ni(3A) 63.69(3)
Ni(1) Ni(2) C(2) 151.6(2)
Ni(1) Ni(2) C(12) 51.10(10)
Ni(1) Ni(2) C(23) 107.40(10)
Ni(1A) Ni(2) Ni(3) 64.59(3)
Ni(1A) Ni(2) Ni(3A) 51.17(2)
Ni(1A) Ni(2) C(2) 105.10(10)
Ni(1A) Ni(2) C(12) 126.20(10)
Ni(1) Ni(3) Ni(1A) 88.57(3)
Ni(1) Ni(3) Ni(2) 60.00(3)
Ni(1) Ni(3) Ni(2A) 63.18(3)
Ni(1) Ni(3) C(3) 147.30(10)
Ni(1) Ni(3) C(13) 51.20(10)
Ni(1) Ni(3) C(23) 108.1(2)
Ni(1A) Ni(3) Ni(2) 63.72(3)
Ni(1A) Ni(3) C(3) 109.80(10)
Ni(1A) Ni(3) C(13) 125.60(10)
Ni(1A) Ni(3) C(23) 78.80(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni(1) Ni(2) 2.3900(10)
Ni(1) Ni(2A) 2.7340(10)
Ni(1) Ni(3) 2.3870(10)
Ni(1) Ni(3A) 2.7550(10)
Ni(1) C(1) 1.745(5)
Ni(1) C(12) 1.901(3)
Ni(1) C(13) 1.903(5)
Ni(1A) Ni(2) 2.7340(10)
Ni(1A) Ni(2A) 2.3898(9)
Ni(1A) Ni(3) 2.7550(10)
Ni(1A) Ni(3A) 2.3868(6)
Ni(1A) C(1A) 1.7453(5)
Ni(1A) C(12A) 1.9008(7)
Ni(1A) C(13A) 1.9028(6)
Ni(2) Ni(3) 2.3930(10)
Ni(2) Ni(3A) 2.7910(10)
Ni(2) C(2) 1.745(4)
Ni(2) C(12) 1.887(5)
Ni(2) C(23) 1.897(6)
Ni(2A) Ni(3) 2.7910(10)
Ni(2A) Ni(3A) 2.3928(8)
Ni(2A) C(2A) 1.7447(7)
Ni(2A) C(12A) 1.887(5)
Ni(2A) C(23A) 1.897(6)
Ni(3) C(3) 1.752(6)
Ni(3) C(13) 1.899(4)
Ni(3) C(23) 1.878(4)
Ni(3A) C(3A) 1.7520(5)
Ni(3A) C(13A) 1.8991(6)
Ni(3A) C(23A) 1.8781(7)
O(1) C(1) 1.138(7)
O(1A) C(1A) 1.1380(3)
O(2) C(2) 1.14(5)
O(2A) C(2A) 1.1469(4)
O(3) C(3) 1.134(7)
O(3A) C(3A) 1.1335(3)
O(12) C(12) 1.166(5)
O(12A) C(12A) 1.1656(4)
O(13) C(13) 1.167(5)
O(13A) C(13A) 1.1669(4)
O(23) C(23) 1.168(7)
O(23A) C(23A) 1.1679(4)
P(1) N(1) 1.578(2)
P(1) C(111) 1.795(5)
P(1) C(121) 1.803(3)
P(1) C(131) 1.800(4)
P(2) N(1) 1.574(3)
P(2) C(211) 1.798(3)
P(2) C(221) 1.796(4)
P(2) C(231) 1.803(4)
C(111) C(112) 1.380(5)
C(111) C(116) 1.386(6)
C(112) C(113) 1.384(7)
C(112) H(112) 0.950
C(113) C(114) 1.372(6)
C(113) H(113) 0.950
C(114) C(115) 1.371(6)
C(114) H(114) 0.950
C(115) C(116) 1.380(7)
C(115) H(115) 0.950
C(116) H(116) 0.950
C(121) C(122) 1.381(6)
C(121) C(126) 1.395(7)
C(122) C(123) 1.382(5)
C(122) H(122) 0.950
C(123) C(124) 1.368(8)
C(123) H(123) 0.950
C(124) C(125) 1.370(7)
C(124) H(124) 0.950
C(125) C(126) 1.382(6)
C(125) H(125) 0.950
C(126) H(126) 0.950
C(131) C(132) 1.383(5)
C(131) C(136) 1.399(5)
C(132) C(133) 1.386(6)
C(132) H(132) 0.950
C(133) C(134) 1.363(6)
C(133) H(133) 0.950
C(134) C(135) 1.380(7)
C(134) H(134) 0.950
C(135) C(136) 1.372(6)
C(135) H(135) 0.950
C(136) H(136) 0.950
C(211) C(212) 1.384(5)
C(211) C(216) 1.379(7)
C(212) C(213) 1.376(5)
C(212) H(212) 0.950
C(213) C(214) 1.358(9)
C(213) H(213) 0.950
C(214) C(215) 1.374(8)
C(214) H(214) 0.950
C(215) C(216) 1.385(5)
C(215) H(215) 0.950
C(216) H(216) 0.950
C(221) C(222) 1.390(5)
C(221) C(226) 1.383(5)
C(222) C(223) 1.378(7)
C(222) H(222) 0.950
C(223) C(224) 1.368(6)
C(223) H(223) 0.950
C(224) C(225) 1.363(8)
C(224) H(224) 0.950
C(225) C(226) 1.392(7)
C(225) H(225) 0.950
