#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010483.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_2010483
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  206
_journal_page_last  207
_publ_section_title
;
trans-[Co(salen)py)~2~][BPh~4~]
;
_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
  'Shi, Xiao-Hui'
  'You, Xiao-Zeng'
  'Li, Cun'
  'Song, Bao-Lin'
  'Li, Ting-Hao'
  'Huang, Xiao-Ying'
_chemical_formula_sum            'C50 H44 B Co N4 O2'
_[local]_cod_chemical_formula_sum_orig 'C50 H44 B1 Co1 N4 O2'
_chemical_formula_weight  802.67
_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  16.740(10)
_cell_length_b  13.570(4)
_cell_length_c  19.65(2)
_cell_angle_alpha  90
_cell_angle_beta  113.22(9)
_cell_angle_gamma  90
_cell_volume  4102(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.30
_refine_ls_R_factor_obs  0.048
_refine_ls_wR_factor_obs  0.056
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Co .30242(3) .41913(4) .24672(3)
  O(1) .40700(10)
  .4136(2) .23180(10)
  O(2) .36450(10)
  .3547(2) .33700(10)
  N(1) .2379(2) .4771(2) .1533(2)
  N(2) .2001(2) .4329(2) .2638(2)
  C(1) .2669(3) .4999(3) .1036(2)
  C(2) .1851(2) .3963(3) .3181(2)
  C(3) .1448(3) .4935(3) .1379(2)
  C(4) .1378(3) .5022(3) .2118(2)
  C(11) .4215(2) .4548(3) .1769(2)
  C(12) .3553(2) .4934(3) .1120(2)
  C(13) .3775(3) .5362(3) .0569(2)
  C(14) .4623(3) .5430(3) .0641(3)
  C(15) .5273(3) .5056(3) .1282(3)
  C(16) .5076(3) .4620(3) .1826(2)
  C(21) .3294(2) .3155(3) .3798(2)
  C(22) .2437(2) .3338(3) .3747(2)
  C(23) .2155(3) .2936(3) .4274(3)
  C(24) .2687(3) .2344(4) .4832(3)
  C(25) .3517(3) .2139(3) .4871(3)
  C(26) .3818(3) .2532(3) .4376(2)
  N(3) .3438(2) .5484(2) .2955(2)
  C(31) .3659(3) .5592(3) .3680(2)
  C(32) .4052(3) .6428(3) .4067(2)
  C(33) .4240(3) .7187(3) .3700(3)
  C(34) .4010(4) .7095(3) .2951(3)
  C(35) .3611(3) .6245(3) .2601(2)
  N(4) .2720(2) .2858(2) .2041(2)
  C(41) .3371(3) .2242(3) .2096(2)
  C(42) .3235(3) .1304(3) .1814(3)
  C(43) .2397(4) .0961(4) .1463(3)
  C(44) .1731(3) .1574(4) .1408(3)
  C(45) .1912(3) .2502(3) .1712(2)
  B .8438(3) .2122(3) 1.0254(3)
  C(51) .8873(2) .2413(3) .9657(2)
  C(52) .9723(2) .2774(3) .9923(3)
  C(53) 1.0155(3) .2998(3) .9463(3)
  C(54) .9743(3) .2848(3) .8712(3)
  C(55) .8911(3) .2490(3) .8426(2)
  C(56) .8483(2) .2282(3) .8891(2)
  C(61) .7480(2) .1594(3) .9827(2)
  C(62) .6791(2) .2137(3) .9312(2)
  C(63) .5969(3) .1731(4) .8933(2)
  C(64) .5804(3) .0766(4) .9047(2)
  C(65) .6458(3) .0216(3) .9551(2)
  C(66) .7280(2) .0625(3) .9934(2)
  C(71) .8301(2) .3097(3) 1.0693(2)
  C(72) .7770(3) .3032(3) 1.1098(2)
  C(73) .7600(3) .3831(3) 1.1461(2)
  C(74) .7947(3) .4738(3) 1.1438(2)
  C(75) .8488(3) .4830(3) 1.1067(2)
  C(76) .8665(3) .4026(3) 1.0708(2)
  C(81) .9127(2) .1348(3) 1.0838(2)
  C(82) .9529(2) .1485(3) 1.1603(2)
  C(83) 1.0108(3) .0795(3) 1.2062(2)
  C(84) 1.0300(3) -.0055(3) 1.1790(2)
  C(85) .9923(2) -.0218(3) 1.1030(2)
  C(86) .9354(2) .0480(3) 1.0572(2)
  H(1) .2253 .5219 .0563
  H(2) .1298 .4118 .3207
  H(3) .1237 .5521 .1070
  H(4) .1097 .4393 .1096
  H(5) .0797 .4893 .2083
  H(6) .1517 .5593 .2310
  H(7) .3317 .5623 .0129
  H(8) .4769 .5730 .0251
  H(9) .5886 .5122 .1355
  H(10) .5535 .4344 .2260
  H(11) .1577 .3082 .4239
  H(12) .2471 .2046 .5179
  H(13) .3903 .1731 .5279
  H(14) .4402 .2374 .4418
  H(15) .3534 .5047 .3944
  H(16) .4203 .6475 .4600
  H(17) .4534 .7778 .3958
  H(18) .4122 .7633 .2675
  H(19) .3444 .6198 .2066
  H(20) .3970 .2481 .2359
  H(21) .3734 .0976 .1872
  H(22) .2273 .0304 .1247
  H(23) .1131 .1350 .1157
  H(24) .1429 .2928 .1685
  H(25) 1.0015 .2897 1.0448
  H(26) 1.0749 .3253 .9673
  H(27) 1.0040 .3002 .8389
  H(28) .8617 .2360 .7897
  H(29) .7888 .2051 .8678
  H(30) .6895 .2826 .9222
  H(31) .5510 .2138 .8584
  H(32) .5237 .0480 .8774
  H(33) .6354 -.0465 .9649
  H(34) .7727 .0227 1.0300
  H(35) .7502 .2403 1.1111
  H(36) .7241 .3759 1.1741
  H(37) .7824 .5299 1.1673
  H(38) .8739 .5461 1.1053
  H(39) .9057 .4127 1.0455
  H(40) .9398 .2071 1.1823
  H(41) 1.0388 .0932 1.2586
  H(42) 1.0679 -.0545 1.2119
  H(43) 1.0052 -.0803 1.0814
  H(44) .9103 .0361 1.0042
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 N(2) . . 1.880(3) yes
  Co O(2) . . 1.881(3) yes
  Co O(1) . . 1.887(3) yes
  Co N(1) . . 1.896(4) yes
  Co N(4) . . 1.975(3) yes
  Co N(3) . . 1.987(3) yes
  O(1) C(11) . . 1.319(4) yes
  O(2) C(21) . . 1.314(4) yes
  N(1) C(1) . . 1.287(5) yes
  N(1) C(3) . . 1.482(5) yes
  N(2) C(2) . . 1.287(5) yes
  N(2) C(4) . . 1.475(5) yes
  C(1) C(12) . . 1.425(5) yes
  C(2) C(22) . . 1.434(5) yes
  C(3) C(4) . . 1.506(6) yes
  C(11) C(16) . . 1.404(5) no
  C(11) C(12) . . 1.420(5) no
  C(12) C(13) . . 1.402(5) no
  C(13) C(14) . . 1.372(6) no
  C(14) C(15) . . 1.395(7) no
  C(15) C(16) . . 1.370(6) no
  C(21) C(26) . . 1.410(5) no
  C(21) C(22) . . 1.420(5) no
  C(22) C(23) . . 1.407(6) no
  C(23) C(24) . . 1.367(6) no
  C(24) C(25) . . 1.390(6) no
  C(25) C(26) . . 1.369(6) no
  N(3) C(31) . . 1.333(5) yes
  N(3) C(35) . . 1.339(5) yes
  C(31) C(32) . . 1.379(6) yes
  C(32) C(33) . . 1.364(6) yes
  C(33) C(34) . . 1.372(6) yes
  C(34) C(35) . . 1.375(6) yes
  N(4) C(45) . . 1.338(5) yes
  N(4) C(41) . . 1.342(5) yes
  C(41) C(42) . . 1.371(6) yes
  C(42) C(43) . . 1.387(7) yes
  C(43) C(44) . . 1.360(7) yes
  C(44) C(45) . . 1.376(6) yes
  B C(81) . . 1.645(5) no
  B C(71) . . 1.645(6) no
  B C(61) . . 1.651(5) no
  B C(51) . . 1.655(6) no
  C(51) C(56) . . 1.396(5) no
  C(51) C(52) . . 1.397(5) no
  C(52) C(53) . . 1.395(6) no
  C(53) C(54) . . 1.375(6) no
  C(54) C(55) . . 1.369(6) no
  C(55) C(56) . . 1.393(5) no
  C(61) C(66) . . 1.393(5) no
  C(61) C(62) . . 1.406(5) no
  C(62) C(63) . . 1.395(6) no
  C(63) C(64) . . 1.375(6) no
  C(64) C(65) . . 1.372(6) no
  C(65) C(66) . . 1.396(5) no
  C(71) C(76) . . 1.395(5) no
  C(71) C(72) . . 1.411(5) no
  C(72) C(73) . . 1.387(6) no
  C(73) C(74) . . 1.369(6) no
  C(74) C(75) . . 1.374(6) no
  C(75) C(76) . . 1.393(6) no
  C(81) C(82) . . 1.397(5) no
  C(81) C(86) . . 1.401(5) no
  C(82) C(83) . . 1.393(5) no
  C(83) C(84) . . 1.364(6) no
  C(84) C(85) . . 1.389(6) no
  C(85) C(86) . . 1.392(5) no
_cod_database_code 2010483