#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010481.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_2010481
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  197
_journal_page_last  198
_publ_section_title
;
Tetraphenylphosphonium cis-Tetrabromobis(pyridine)molybdate(III)
;
loop_
_publ_author_name
  'Bren\<ci\<c, Jurij V.'
  'Modec, Barbara'
  'Yao, Zhengui'
_chemical_formula_moiety  'C34 H30 Br4 Mo1 N2 P1'
_chemical_formula_sum  'C34 H30 Br4 Mo1 N2 P1'
_chemical_formula_weight  913.18
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  9.4390(10)
_cell_length_b  21.600(3)
_cell_length_c  16.678(3)
_cell_angle_alpha  90.
_cell_angle_beta  94.710(10)
_cell_angle_gamma  90.
_cell_volume  3388.8(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  293.0(10)
_exptl_crystal_density_diffrn  1.79
_exptl_crystal_density_meas  1.78(2)
_refine_ls_R_factor_obs  0.0248
_refine_ls_wR_factor_obs  0.0348
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Mo .04243(3) .50954(2) .76046(2)
  Br(1) .19767(5) .44411(3) .86280(3)
  Br(2) -.11811(6) .56335(2) .64844(3)
  Br(3) .04615(6) .60681(3) .85065(3)
  Br(4) .26687(6) .54136(3) .69257(3)
  N(1) .0201(4) .4258(2) .6838(2)
  N(2) -.1489(4) .4798(2) .8198(2)
  C(11) .0486(6) .4274(3) .6062(3)
  C(12) .0406(6) .3752(3) .5583(3)
  C(13) -.0010(6) .3198(3) .5898(3)
  C(14) -.0321(6) .3174(3) .6687(3)
  C(15) -.0191(6) .3712(2) .7134(3)
  C(21) -.2750(5) .4673(2) .7772(3)
  C(22) -.3969(6) .4543(3) .8130(4)
  C(23) -.3927(6) .4514(2) .8956(4)
  C(24) -.2657(6) .4624(3) .9402(3)
  C(25) -.1481(5) .4773(2) .9000(3)
  P .42390(10)
  .76538(6) .04856(8)
  C(30) .2455(5) .7492(2) .0740(3)
  C(31) .1871(5) .7890(2) .1289(2)
  C(32) .0499(6) .7782(3) .1496(3)
  C(33) -.0254(3) .7287(3) .1183(3)
  C(34) .0329(6) .6893(3) .0663(3)
  C(35) .1684(5) .6989(2) .0435(3)
  C(40) .5368(5) .7629(2) .1406(3)
  C(41) .6254(5) .8113(3) .1643(3)
  C(42) .7090(6) .8065(3) .2365(3)
  C(43) .7040(6) .7553(3) .2824(4)
  C(44) .6181(9) .7064(3) .2587(4)
  C(45) .5317(8) .7103(3) .1876(3)
  C(50) .4346(5) .8395(2) .0003(3)
  C(51) .5575(6) .8533(3) -.0365(3)
  C(52) .5691(6) .9099(3) -.0739(3)
  C(53) .4602(6) .9513(2) -.0765(3)
  C(54) .3392(6) .9377(3) -.0395(3)
  C(55) .3261(5) .8822(2) -.0013(3)
  C(60) .4761(5) .7079(2) -.0204(3)
  C(61) .5944(6) .6706(3) -.0022(3)
  C(62) .6274(8) .6257(3) -.0565(4)
  C(63) .5454(8) .6176(3) -.1264(4)
  C(64) .4288(6) .6539(3) -.1453(3)
  C(65) .3966(6) .6998(3) -.0924(3)
  H(11) .070(7) .467(3) .584(4)
  H(12) .051(7) .384(3) .508(4)
  H(13) -.001(7) .278(3) .555(4)
  H(14) -.072(7) .280(3) .692(4)
  H(15) -.035(7) .371(3) .763(4)
  H(21) -.271(7) .471(3) .723(4)
  H(22) -.469(8) .445(3) .786(4)
  H(23) -.463(7) .445(3) .924(4)
  H(24) -.256(7) .461(3) .992(4)
  H(25) -.063(7) .484(3) .928(4)
  H(31) .241(6) .821(3) .152(4)
  H(32) .018(6) .799(3) .185(4)
  H(33) -.113(7) .721(3) .133(4)
  H(34) -.018(7) .655(3) .038(4)
  H(35) .206(6) .676(3) .010(3)
  H(41) .626(7) .848(3) .133(4)
  H(42) .773(7) .841(3) .255(4)
  H(43) .767(8) .755(3) .325(5)
  H(44) .610(9) .677(4) .283(5)
  H(45) .478(7) .677(3) .175(4)
  H(51) .637(6) .825(3) -.036(4)
  H(52) .649(7) .916(3) -.103(4)
  H(53) .455(7) .988(3) -.100(4)
  H(54) .259(7) .963(3) -.045(4)
  H(55) .251(6) .873(3) .016(4)
  H(61) .648(7) .679(3) .042(4)
  H(62) .702(8) .603(4) -.044(5)
  H(63) .574(9) .593(4) -.160(5)
  H(64) .362(7) .650(3) -.191(4)
  H(65) .333(6) .723(3) -.101(4)
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
  Mo Br(1) . . 2.5781(7) yes
  Mo Br(2) . . 2.5831(7) yes
  Mo Br(3) . . 2.5825(7) yes
  Mo Br(4) . . 2.5761(7) yes
  Mo N(1) . . 2.215(4) yes
  Mo N(2) . . 2.224(4) yes
  P C(30) . . 1.803(5) yes
  P C(40) . . 1.796(5) yes
  P C(50) . . 1.799(5) yes
  P C(60) . . 1.789(5) yes
  N(1) C(11) . . 1.343(6) no
  N(1) C(15) . . 1.344(7) no
  C(11) C(12) . . 1.381(8) no
  C(11) H(11) . . 0.96(6) no
  C(12) C(13) . . 1.377(8) no
  C(12) H(12) . . 0.88(7) no
  C(13) C(14) . . 1.373(8) no
  C(13) H(13) . . 1.07(7) no
  C(14) C(15) . . 1.379(8) no
  C(14) H(14) . . 0.99(7) no
  C(15) H(15) . . 0.85(6) no
  C(21) C(22) . . 1.368(8) no
  C(21) H(21) . . 0.91(6) no
  C(22) C(23) . . 1.376(9) no
  C(22) H(22) . . 0.81(7) no
  C(23) C(24) . . 1.378(7) no
  C(23) H(23) . . 0.86(7) no
  C(24) C(25) . . 1.380(8) no
  C(24) H(24) . . 0.85(7) no
  C(25) H(25) . . 0.91(6) no
  C(30) C(31) . . 1.401(7) no
  C(30) C(35) . . 1.382(7) no
  C(31) C(32) . . 1.387(8) no
  C(31) H(31) . . 0.92(6) no
  C(32) C(33) . . 1.364(8) no
  C(32) H(32) . . 0.83(6) no
  C(33) C(34) . . 1.364(8) no
  C(33) H(33) . . 0.90(7) no
  C(34) C(35) . . 1.380(7) no
  C(34) H(34) . . 0.97(6) no
  C(35) H(35) . . 0.85(6) no
  C(40) C(41) . . 1.377(7) no
  C(40) C(45) . . 1.384(8) no
  C(41) C(42) . . 1.389(7) no
  C(41) H(41) . . 0.94(6) no
  C(42) C(43) . . 1.348(9) no
  C(42) H(42) . . 0.99(7) no
  C(43) C(44) . . 1.370(10)
  no
  C(43) H(43) . . 0.89(7) no
  C(44) C(45) . . 1.387(9) no
  C(44) H(44) . . 0.76(8) no
  C(45) H(45) . . 0.90(7) no
  C(50) C(51) . . 1.389(7) no
  C(50) C(55) . . 1.377(7) no
  C(51) C(52) . . 1.380(8) no
  C(51) H(51) . . 0.97(6) no
  C(52) C(53) . . 1.361(8) no
  C(52) H(52) . . 0.94(7) no
  C(53) C(54) . . 1.374(8) no
  C(53) H(53) . . 0.88(7) no
  C(54) C(55) . . 1.357(7) no
  C(54) H(54) . . 0.93(7) no
  C(60) C(61) . . 1.390(7) no
  C(60) C(65) . . 1.374(7) no
  C(61) C(62) . . 1.380(8) no
  C(61) H(61) . . 0.89(7) no
  C(62) C(63) . . 1.356(9) no
  C(62) H(62) . . 0.87(8) no
  C(63) C(64) . . 1.367(9) no
  C(63) H(63) . . 0.84(8) no
  C(64) C(65) . . 1.377(8) no
  C(64) H(64) . . 0.95(6) no
  C(65) H(65) . . 0.79(6) no