#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300058.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_2300058
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2002
_journal_volume  35
_journal_page_first  443
_journal_page_last  454
_publ_section_title
;
 Molecular, Crystallographic and Algorithmic Factors in Structure
 Determination from Powder Diffraction Data by Simulated Annealing
;
loop_
_publ_author_name
  'Shankland, Kenneth'
  'McBride, Lorraine '
  'David, William I. F.'
  'Shankland, Norman '
  'Steele, Gerald '
_chemical_name_common  'famotidine'
_chemical_formula_moiety  'C8 H15 N7 O2 S3'
_chemical_formula_sum  'C8 H15 N7 O2 S3'
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  17.6547(4)
_cell_length_b  5.29320(10)
_cell_length_c  18.2590(3)
_cell_angle_alpha  90.0
_cell_angle_beta  123.5580(10)
_cell_angle_gamma  90.0
_cell_volume  1421.9
_cell_formula_units_Z  4
_cell_measurement_temperature  130
_diffrn_ambient_temperature  130
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_occupancy
  C1 0.3445(4) 0.5849(7) -0.1027(5) Biso 1.0
  H2 0.3199(7) 0.6130(16) -0.1602(6) Biso 1.0
  H3 0.3889(5) 0.6983(7) -0.0707(9) Biso 1.0
  C4 0.2706(3)  0.6120(10)
  -0.0830(3)  Biso 1.0
  C5 0.1866(4) 0.4661(13) -0.1504(2)  Biso 1.0
  H6 0.2916(4) 0.5499(18) -0.0290(3)  Biso 1.0
  H7 0.2563(5) 0.7757(11) -0.0850(6) Biso 1.0
  N8 0.1531(6) 0.3188(15) -0.1174(3) Biso 1.0
  N9 0.1611(3)  0.4861(12) -0.2326(2)  Biso 1.0
  H10 0.0915(6) 0.28(2)  -0.162(3) Biso 1.0
  H11 0.173(3) 0.344(15) -0.0577(5) Biso 1.0
  S12 0.0665(2)  0.3658(5) -0.31076(16) Biso 1.0
  O13 -0.0128(4) 0.4249(13) -0.3100(4) Biso 1.0
  O14 0.0527(5) 0.4430(10)
  -0.3929(3)  Biso 1.0
  N15 0.0725(5) 0.0587(5) -0.3043(4) Biso 1.0
  H16 0.088(7) -0.0012(16) -0.340(5) Biso 1.0
  H17 0.115(5) 0.0124(10) -0.2487(13) Biso 1.0
  S18 0.3918(3)  0.2693(5) -0.07467(19) Biso 1.0
  C19 0.4647(3)  0.2692(10) -0.1171(2)  Biso 1.0
  C20 0.4096(4) 0.3210(9) -0.21366(19) Biso 1.0
  H21 0.5076(3)  0.3894(16) -0.0895(3)  Biso 1.0
  H22 0.4918(5) 0.1174(14) -0.1071(4) Biso 1.0
  C23 0.4299(5) 0.4943(13) -0.2553(2)  Biso 1.0
  S24 0.3560(3)  0.4657(5) -0.36786(18) Biso 1.0
  C25 0.3049(5) 0.2044(13) -0.3524(2)  Biso 1.0
  N26 0.3422(5) 0.1479(11) -0.2689(2)  Biso 1.0
  H27 0.4767(12) 0.604(4) -0.2280(3)  Biso 1.0
  N28 0.2337(4) 0.0950(12) -0.4255(2)  Biso 1.0
  C29 0.1899(5) -0.0972(15) -0.4173(3)  Biso 1.0
  N30 0.2076(5) -0.1873(12) -0.3413(3)  Biso 1.0
  N31 0.1211(4) -0.2026(13) -0.4902(3) Biso 1.0
  H32 0.270(4) -0.176(12) -0.2904(3)  Biso 1.0
  H33 0.158(4) -0.271(11) -0.3418(6) Biso 1.0
  H34 0.097(4) -0.124(8) -0.5423(10) Biso 1.0
  H35 0.101(4) -0.357(7) -0.4881(12) Biso 1.0
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
  S12 O13 . . 1.440(9) yes
  S12 O14 . . 1.440(6) yes
  S12 N9 . . 1.612(5) yes
  S12 N15 . . 1.629(4) yes
  S18 C1 . . 1.810(6) yes
  S18 C19 . . 1.833(8) yes
  S24 C23 . . 1.728(4) yes
  S24 C25 . . 1.757(9) yes
  N8 C5 . . 1.309(11) yes
  N9 C5 . . 1.311(5) yes
  N26 C20 . . 1.395(8) yes
  N26 C25 . . 1.318(5) yes
  N28 C25 . . 1.356(7) yes
  N28 C29 . . 1.335(11) yes
  N30 C29 . . 1.331(8) yes
  N31 C29 . . 1.331(8) yes
  N8 H10 . . 0.95(4) no
  N8 H11 . . 0.95(2) no
  N15 H17 . . 0.90(3) no
  N15 H16 . . 0.89(11) no
  N30 H32 . . 0.97(5) no
  N30 H33 . . 0.98(7) no
  N31 H34 . . 0.90(3) no
  N31 H35 . . 0.90(4) no
  C1 C4 . . 1.540(11) yes
  C4 C5 . . 1.514(8) yes
  C19 C20 . . 1.495(4) yes
  C20 C23 . . 1.360(9) yes
  C1 H2 . . 0.899(12) no
  C1 H3 . . 0.900(12) no
  C4 H6 . . 0.902(7) no
  C4 H7 . . 0.898(8) no
  C19 H21 . . 0.900(9) no
  C19 H22 . . 0.901(9) no
  C23 H27 . . 0.90(2) no