#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006558.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_2006558
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1374
_journal_page_last  1376
_publ_section_title
;
The Layered Methylammonium Molybdate
(NH~3~CH~3~)~2~[Mo~7~O~22~] from X-ray Powder Data
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Zavalij, Peter Y.'
  'Whittingham, M. Stanley'
_chemical_formula_moiety  '(N H3 C H3)2 [Mo7 O22]'
_chemical_formula_sum            'C2 H12 Mo7 N2 O22'
_[local]_cod_chemical_formula_sum_orig 'C2 H12 N2 O22 Mo7'
_chemical_formula_structural  '(H6 C N)2 (Mo7 O22)'
_chemical_formula_iupac  '(N H3 C H3)2 [Mo7 O22]'
_chemical_formula_weight  1087.7
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,y,1/2-z
  -x,-y,-z
  x,-y,-1/2+z
  1/2+x,1/2+y,z
  1/2-x,1/2+y,1/2-z
  1/2-x,1/2-y,-z
  1/2+x,1/2-y,-1/2+z
_cell_length_a  23.0801(2)
_cell_length_b  5.51742(6)
_cell_length_c  19.5747(2)
_cell_angle_alpha  90.0
_cell_angle_beta  122.9297(4)
_cell_angle_gamma  90.0
_cell_volume  2092.22(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  3.415
_exptl_crystal_density_meas  none
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  .038
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
  Mo1 .5 .1222(6) .25 .0172(13) Uiso 1.0
  Mo2 .42137(11) .0709(5) .47848(15) .0139(10) Uiso 1.0
  Mo3 .39143(10) .4778(5) .09769(12) .0182(8) Uiso 1.0
  Mo4 .04787(11) .1033(4) .13800(15) .0170(11) Uiso 1.0
  O1 .3380(6) .100(3) .3998(9) .0165(9) Uiso 1.0
  O2 .1302(7) .159(2) .2142(10) .0165(9) Uiso 1.0
  O3 .0648(7) .150(2) .4524(10) .0165(9) Uiso 1.0
  O4 .4139(8) .160(2) .0331(11) .0165(9) Uiso 1.0
  O5 .4076(6) .208(2) .1705(10) .0165(9) Uiso 1.0
  O6 .0374(6) .382(2) .0725(9) .0165(9) Uiso 1.0
  O7 .0223(6) .419(3) .2051(9) .0165(9) Uiso 1.0
  O8 .4980(6) .439(2) .3169(8) .0165(9) Uiso 1.0
  O9 .4463(7) .377(2) .4187(10) .0165(9) Uiso 1.0
  O10 .1154(6) .224(2) .3579(9) .0165(9) Uiso 1.0
  O11 .3112(6) .423(3) .0147(8) .0165(9) Uiso 1.0
  N .7122(7) -.014(3) .3451(9) .016(4) Uiso 1.0
  C .7310(11) .156(3) .3028(15) .016(4) Uiso 1.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Mo1 O7 5_545 1.67(2) yes
  Mo1 O7 6_545 1.67(2) yes
  Mo1 O5 . 1.89(2) yes
  Mo1 O5 2_655 1.89(2) yes
  Mo1 O8 . 2.200(14) yes
  Mo1 O8 2_655 2.200(14) yes
  Mo2 O1 . 1.70(2) yes
  Mo2 O4 4_556 1.73(2) yes
  Mo2 O3 7_556 1.959(15) yes
  Mo2 O6 6_545 2.00(2) yes
  Mo2 O6 8_556 2.29(2) yes
  Mo2 O9 . 2.30(2) yes
  Mo3 O10 6_555 1.668(14) yes
  Mo3 O11 . 1.700(15) yes
  Mo3 O5 . 1.953(15) yes
  Mo3 O3 6_555 1.99(2) yes
  Mo3 O8 2_655 2.171(15) yes
  Mo3 O4 . 2.38(2) yes
  Mo4 O2 . 1.69(2) yes
  Mo4 O9 6_545 1.72(2) yes
  Mo4 O6 . 1.933(14) yes
  Mo4 O8 6_545 1.93(2) yes
  Mo4 O3 2_555 2.23(2) yes
  Mo4 O7 . 2.438(15) yes
  N C . 1.46(3) yes
  N O10 5_545 2.78(2) no
  N O2 5_545 2.85(2) no
  N O11 8_556 2.87(2) no
  N O5 2_655 2.88(3) no
_cod_database_code 2006558