#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2101332.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101332
loop_
_publ_author_name
'Ruble, J. R.'
'Galvao, A.'
_publ_section_title
;
 Electrostatic potentials from charge-density studies of benzamide at
 123 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              835
_journal_page_last               838
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C7 H7 N O'
_[local]_cod_chemical_formula_sum_orig 'C7 H7 N1 O1'
_chemical_formula_weight         121.14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 89.220(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.5490(10)
_cell_length_b                   5.0330(10)
_cell_length_c                   21.548(4)
_cell_volume                     601.740(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_F_000             64
_[local]_cod_data_source_file    bk0008.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .47492(15) .06764(17) .10953(4)
C(2) .64748(17) .26935(19) .10486(4)
C(3) .82423(17) .2945(2) .14980(5)
C(4) .82792(17) .1197(2) .19992(5)
C(5) .65380(18) -.0792(2) .20525(4)
C(6) .47921(17) -.10644(18) .16000(4)
C(7) .28637(16) .02791(16) .06140(4)
O .1959(2) -.1951(2) .05334(5)
N .22277(12) .23983(13) .02795(3)
H(2) .6469(5) .4052(5) .06556(11)
H(3) .9582(4) .4505(5) .14538(12)
H(4) .9648(4) .1388(6) .23501(12)
H(5) .6533(5) -.2142(6) .24475(12)
H(6) .3451(4) -.2630(5) .16299(12)
H(7) .0855(4) .2187(4) -.00281(10)
H(8) .2657(4) .4262(4) .04160(10)
_cod_database_code 2101332