#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010171.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_2010171
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1690
_journal_page_last  1692
_publ_section_title
;
The Cobalt(I) Coenzyme B~12~ Model Complex [2,10-Diethyl-3,9-dimethyl-
1,4,8,11-tetraazaundeca-1,3,8,10-tetraene-1,11-diolato(1-)]
(triphenylphosphine)cobalt(I)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Weakley, T.J.R.'
  'Marks, J.'
  'Finke, R.G.'
_chemical_formula_sum            'C31 H38 Co N4 O2 P'
_[local]_cod_chemical_formula_sum_orig 'C31 H38 Co1 N4 O2 P1'
_chemical_formula_weight  588.6
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2+y,1/2-z'
_cell_length_a  14.727(7)
_cell_length_b  10.123(5)
_cell_length_c  20.361(10)
_cell_angle_alpha  90
_cell_angle_beta  105.02(3)
_cell_angle_gamma  90
_cell_volume  2932(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.33
_refine_ls_R_factor_obs  0.037
_refine_ls_wR_factor_obs  0.038
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Co .35351(5) .12865(7) .17068(3)
  P .21076(9) .07396(13) .10298(7)
  O1 .2909(2) .2370(4) .2806(2)
  O2 .3151(2) .3975(3) .1979(2)
  N1 .3244(3) .1304(5) .2544(2)
  N2 .3960(3) -.0419(4) .2020(2)
  N3 .4234(3) .1442(4) .1057(2)
  N4 .3530(3) .3102(4) .1618(2)
  C1 .3315(4) .0182(6) .2880(3)
  C2 .3720(4) -.0821(5) .2564(3)
  C3 .4451(4) -.1341(6) .1675(3)
  C4 .5128(4) -.0624(6) .1359(3)
  C5 .4658(4) .0316(6) .0798(3)
  C6 .4287(4) .2637(6) .0811(3)
  C7 .3883(4) .3615(5) .1136(3)
  C8 .2994(4) .0081(6) .3516(3)
  C9 .1931(5) .0011(9) .3369(3)
  C10 .3838(4) -.2204(6) .2828(3)
  C11 .4741(4) .2964(6) .0248(3)
  C12 .3838(5) .5061(6) .0993(3)
  C13 .2939(6) .5443(7) .0479(4)
  C14 .1482(3) -.0621(5) .1321(2)
  C15 .0592(4) -.0455(5) .1428(3)
  C16 .0168(4) -.1492(7) .1683(3)
  C17 .0620(5) -.2677(6) .1847(3)
  C18 .1489(4) -.2856(6) .1732(3)
  C19 .1916(3) -.1823(5) .1475(3)
  C20 .2140(3) .0283(5) .0166(2)
  C21 .1934(4) -.0962(5) -.0108(3)
  C22 .2023(5) -.1241(6) -.0755(3)
  C23 .2324(4) -.0284(8) -.1128(3)
  C24 .2514(4) .0966(6) -.0871(3)
  C25 .2429(3) .1239(5) -.0223(3)
  C26 .1229(3) .2046(5) .0885(3)
  C27 .1120(4) .2733(6) .1444(3)
  C28 .0419(4) .3673(6) .1372(3)
  C29 -.0157(4) .3947(6) .0734(4)
  C30 -.0046(4) .3283(6) .0181(3)
  C31 .0630(4) .2306(5) .0255(3)
  H1 .4789 -.1963 .1996
  H2 .4001 -.1792 .1329
  H3 .5551 -.0134 .1705
  H4 .5469 -.1261 .1177
  H5 .4180 -.0146 .0476
  H6 .5114 .0633 .0581
  H7 .3256 -.0694 .3755
  H8 .3209 .0834 .3790
  H9 .1663 .0782 .3130
  H10 .1710 -.0747 .3099
  H11 .1755 -.0048 .3785
  H12 .3616 -.2265 .3225
  H13 .3489 -.2789 .2491
  H14 .4484 -.2439 .2935
  H15 .5385 .2711 .0380
  H16 .4430 .2499 -.0152
  H17 .4697 .3887 .0162
  H18 .3873 .5525 .1404
  H19 .4356 .5300 .0821
  H20 .2933 .6370 .0405
  H21 .2903 .4996 .0062
  H22 .2416 .5203 .0645
  H23 .0275 .0367 .1327
  H24 -.0445 -.1378 .1744
  H25 .0334 -.3368 .2038
  H26 .1799 -.3684 .1827
  H27 .2522 -.1953 .1403
  H28 .1731 -.1631 .0149
  H29 .1874 -.2099 -.0941
  H30 .2401 -.0490 -.1566
  H31 .2702 .1638 -.1134
  H32 .2572 .2101 -.0041
  H33 .1527 .2560 .1880
  H34 .0334 .4130 .1759
  H35 -.0633 .4602 .0683
  H36 -.0433 .3490 -.0258
  H37 .0682 .1810 -.0130
  H38 .2901 .3292 .2384
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Co P . . 2.264(2) yes
  Co N1 . . 1.863(4) yes
  Co N2 . . 1.890(4) yes
  Co N3 . . 1.882(4) yes
  Co N4 . . 1.846(4) yes
  P C14 . . 1.839(5) yes
  P C20 . . 1.830(5) yes
  P C26 . . 1.820(5) yes
  O1 N1 . . 1.353(5) yes
  O2 N4 . . 1.359(5) yes
  N1 C1 . . 1.316(6) yes
  N2 C2 . . 1.311(6) yes
  N2 C3 . . 1.467(6) yes
  O1 O2 . . 2.431(5) yes
  N3 C5 . . 1.462(6) yes
  N3 C6 . . 1.319(6) yes
  N4 C7 . . 1.329(6) yes
  C1 C2 . . 1.414(7) yes
  C1 C8 . . 1.494(7) yes
  C2 C10 . . 1.494(7) yes
  C3 C4 . . 1.505(7) yes
  C4 C5 . . 1.512(7) yes
  C6 C7 . . 1.407(7) yes
  C6 C11 . . 1.507(7) yes
  C7 C12 . . 1.491(7) yes
  C8 C9 . . 1.518(8) yes
  C12 C13 . . 1.510(9) yes
  C14 C15 . . 1.393(6) no
  C14 C19 . . 1.373(6) no
  C15 C16 . . 1.389(7) no
  C16 C17 . . 1.371(8) no
  C17 C18 . . 1.372(8) no
  C18 C19 . . 1.391(7) no
  C20 C21 . . 1.380(6) no
  C20 C25 . . 1.385(6) no
  C21 C22 . . 1.386(7) no
  C22 C23 . . 1.375(8) no
  C23 C24 . . 1.370(8) no
  C24 C25 . . 1.386(7) no
  C26 C27 . . 1.379(7) no
  C26 C31 . . 1.381(6) no
  C27 C28 . . 1.383(7) no
  C28 C29 . . 1.383(8) no
  C29 C30 . . 1.357(8) no
  C30 C31 . . 1.384(7) no
_cod_database_code 2010171