
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2007  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
#
###########################################################################

data_CSD_CIF_ADRTAR
_audit_creation_date 1973-06-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ADRTAR
_chemical_formula_sum 'C13 H19 N1 O9'
_chemical_formula_moiety
;
C9 H14 N1 O3 1+,C4 H5 O6 1-
;
_journal_coeditor_code "IUCr A09843"
_journal_coden_Cambridge 107
_journal_volume 29
_journal_year 1973
_journal_page_first 161
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Crystallogr.Cryst.Chem. '
loop_
_publ_author_name
"D.Carlstrom"
_chemical_name_systematic
;
(-)-Adrenaline hydrogen (+)-tartrate
;
_cell_volume   1460.215
_exptl_crystal_density_diffrn 1.515
_exptl_special_details
;
Absolute configuration
derivative of adrenergic agent

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.031
_refine_ls_wR_factor_gt 0.031
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 7.402(3)
_cell_length_b 28.202(15)
_cell_length_c 6.995(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.36038 0.22556 0.07094
C2 C 0.72374 0.03711 -0.25881
C3 C 0.53112 0.05578 -0.25564
C4 C 0.44014 0.03991 -0.06948
C5 C 0.24121 0.05268 -0.07699
C6 C 0.36369 0.17832 0.12465
C7 C 0.33413 0.16583 0.31353
C8 C 0.30003 0.20102 0.44954
C9 C 0.29624 0.24761 0.39391
C10 C 0.32562 0.26077 0.20365
C11 C 0.31071 0.31294 0.15125
C12 C 0.34831 0.32193 -0.05867
C13 C 0.34784 0.38319 -0.31241
H1 H 0.39000 0.23300 -0.05900
H2 H 0.45500 0.04300 -0.38200
H3 H 0.44300 0.00400 -0.05600
H4 H 0.58500 0.04500 0.14800
H5 H 0.03000 0.04700 -0.24200
H6 H 0.39500 0.15600 0.01800
H7 H 0.34100 0.10100 0.28600
H8 H 0.40000 0.36500 0.28200
H9 H 0.17700 0.17300 0.66200
H10 H 0.28000 0.27200 0.48600
H11 H 0.46000 0.11400 -0.34900
H12 H 0.18900 0.32500 0.17300
H13 H 0.46500 0.31200 -0.09900
H14 H 0.26000 0.30600 -0.14000
H15 H 0.21600 0.38700 -0.04300
H16 H 0.43000 0.38900 -0.04000
H17 H 0.45200 0.37100 -0.35500
H18 H 0.35200 0.41700 -0.32900
H19 H 0.24000 0.36900 -0.37600
N1 N 0.33398 0.37355 -0.10259
O1 O 0.33512 0.11984 0.37680
O2 O 0.28054 0.18868 0.63936
O3 O 0.43394 0.33938 0.26724
O4 O 0.74252 -0.00632 -0.24927
O5 O 0.85320 0.06667 -0.26860
O6 O 0.52989 0.10614 -0.26405
O7 O 0.52195 0.06219 0.08995
O8 O 0.16131 0.03330 -0.22269
O9 O 0.16839 0.07853 0.03829
#END
