#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2001981.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_2001981
loop_
_publ_author_name
'Yoshida, S.'
'Matsuzawa, H.'
'Kozawa, K.'
'Uchida, T.'
_publ_section_title
;
 Structures of benzo[<i>a</i>]phenothiazine and
 benzo[<i>c</i>]phenothiazine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              333
_journal_page_last               336
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H11 N S'
_chemical_formula_weight         249.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.703(3)
_cell_length_b                   5.365(2)
_cell_length_c                   11.5230(10)
_cell_volume                     1212.5(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.23
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_meas      1.39
_exptl_crystal_F_000             520
_[local]_cod_data_source_file    as0593.cif
_[local]_cod_data_source_block   as0593_structure_2_of_2
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
_[local]_cod_chemical_formula_sum_orig 'C16 H11 N1 S1'
_cod_original_cell_volume        1212.5(4)
_cod_database_code               2001981
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S .70359(3) .07030(10) .76250(10)
N .73690(10) .5088(4) .9159(2)
C(1) .78230(10) .4720(4) .8291(2)
C(2) .83920(10) .6320(5) .8262(2)
C(3) .88340(10) .5994(5) .7429(2)
C(4) .87310(10) .4096(5) .6577(2)
C(5) .91750(10) .3769(6) .5690(2)
C(6) .9069(2) .1919(7) .4884(2)
C(7) .8510(2) .0313(6) .4910(2)
C(8) .80630(10) .0564(5) .5744(2)
C(9) .81620(10) .2472(4) .6600(2)
C(10) .77180(10) .2808(4) .7497(2)
C(11) .64370(10) .2825(4) .8106(2)
C(12) .57410(10) .2504(5) .7789(2)
C(13) .52730(10) .4070(6) .8228(3)
C(14) .54950(10) .6021(6) .8958(2)
C(15) .61870(10) .6392(5) .9264(2)
C(16) .66610(10) .4788(4) .8842(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(10) S C(11) 98.60(10)
C(1) N C(16) 118.3(2)
N C(1) C(10) 120.5(2)
N C(16) C(11) 119.3(2)
S C(10) C(1) 119.2(2)
S C(11) C(16) 119.6(2)
C(2) C(1) C(10) 120.4(2)
C(1) C(2) C(3) 119.9(2)
C(2) C(3) C(4) 121.3(3)
C(3) C(4) C(9) 119.3(2)
C(5) C(4) C(9) 118.7(3)
C(4) C(5) C(6) 121.1(3)
C(5) C(6) C(7) 120.2(3)
C(6) C(7) C(8) 120.9(3)
C(7) C(8) C(9) 120.2(3)
C(4) C(9) C(8) 118.9(2)
C(4) C(9) C(10) 118.3(2)
C(1) C(10) C(9) 120.1(2)
C(12) C(11) C(16) 119.9(2)
C(11) C(12) C(13) 120.2(3)
C(12) C(13) C(14) 120.0(3)
C(13) C(14) C(15) 120.4(3)
C(14) C(15) C(16) 119.9(2)
C(11) C(16) C(15) 119.6(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S C(10) 1.772(2)
S C(11) 1.767(2)
N C(1) 1.418(3)
N C(16) 1.417(3)
C(1) C(2) 1.415(3)
C(2) C(3) 1.367(4)
C(3) C(4) 1.416(4)
C(4) C(5) 1.419(4)
C(5) C(6) 1.362(5)
C(6) C(7) 1.401(5)
C(7) C(8) 1.371(4)
C(8) C(9) 1.422(4)
C(9) C(10) 1.428(3)
C(11) C(12) 1.397(4)
C(12) C(13) 1.378(4)
C(13) C(14) 1.387(4)
C(14) C(15) 1.390(4)
C(15) C(16) 1.391(3)
C(1) C(10) 1.377(3)
C(4) C(9) 1.422(4)
C(11) C(16) 1.397(3)