#------------------------------------------------------------------------------
#$Date: 2015-07-23 06:54:04 +0300 (Thu, 23 Jul 2015) $
#$Revision: 3607 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2000724.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_2000724
loop_
_publ_author_name
'Mizuguchi, J.'
'Rihs, G.'
_publ_section_title
;
 Structure of
 5,7,12,14-tetrahydroquinolino[2,3-<i>b</i>]acridine-7,14-dithione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1553
_journal_page_last               1555
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H12 N2 S2'
_chemical_formula_weight         344.45
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 109.060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6570(10)
_cell_length_b                   5.1200(10)
_cell_length_c                   14.813(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     763.9(4)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1827
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.11
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      1.497
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.371
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1285
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/\s^2^(F~o~)
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1285
_reflns_number_total             1539
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_data_source_file    se1004.cif
_[local]_cod_data_source_block   se1004a
_[local]_cod_depositor_comments
;
Commenting out the aparently ingorrect symmetry operators:

    loop_
        _symmetry_equiv_pos_as_xyz
        1-x,1-y,1-z

The spacegroup symbol seems to be correct, as judged by inspecing cell
packing in Encifer with the symmetry operators commented out and with
the space group H-M symbol in place.

Saulius Gra\<zulis
;
_[local]_cod_error_flag          warnings
_[local]_cod_error_source        original
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 .28820(10) .1233(2) .63948(6) .0690(10)
N2 .3631(2) .1551(5) .3592(2) .0400(10)
C3 .4095(3) .3226(5) .5191(2) .0340(10)
C4 .3155(3) .1382(6) .5366(2) .0400(10)
C5 .2457(3) -.0305(6) .4574(2) .0390(10)
C6 .1504(3) -.2165(8) .4636(3) .0550(10)
C7 .0892(3) -.3776(7) .3886(3) .0580(10)
C8 .1195(3) -.3637(7) .3044(3) .0530(10)
C9 .2089(3) -.1870(6) .2943(3) .0470(10)
C10 .2730(3) -.0189(6) .3710(2) .0390(10)
C11 .4307(3) .3260(6) .4296(2) .0360(10)
C12 .4810(3) .4980(7) .5888(2) .0390(10)
H1 .378(4) .160(8) .301(3) ?
H2 .127(4) -.220(10) .521(3) ?
H3 .026(5) -.500(10) .395(4) ?
H4 .078(4) -.480(10) .254(3) ?
H5 .230(4) -.175(8) .236(3) ?
H6 .470(4) .497(9) .650(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N2 H1 0.93(5)
C6 H2 0.96(5)
C7 H3 0.94(6)
S1 C4 1.643(4)
N2 C10 1.362(4)
N2 C11 1.371(4)
C3 C4 1.460(4)
C3 C11 1.416(5)
C3 C12 1.392(4)
C4 C5 1.451(4)
C8 H4 0.95(4)
C9 H5 0.96(5)
C12 H6 0.96(4)
C5 C6 1.417(5)
C5 C10 1.404(5)
C6 C7 1.367(5)
C7 C8 1.389(6)
C8 C9 1.357(5)
C9 C10 1.410(4)
C11 C12 1.392(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
C10 N2 C11 . . . 122.6(3)
C4 C3 C11 . . . 120.2(2)
C4 C3 C12 . . . 121.8(3)
C11 C3 C12 . . . 118.0(3)
S1 C4 C3 . . . 122.3(2)
S1 C4 C5 . . . 121.5(3)
C3 C4 C5 . . . 116.2(3)
C4 C5 C6 . . . 122.4(3)
C4 C5 C10 . . . 120.5(3)
C6 C5 C10 . . . 117.0(3)
C5 C6 C7 . . . 121.0(4)
C10 N2 H1 . . . 119.(2)
C11 N2 H1 . . . 119.(2)
C5 C6 H2 . . . 118.(3)
C7 C6 H2 . . . 121.(3)
C6 C7 H3 . . . 119.(3)
C8 C7 H3 . . . 120.(3)
C6 C7 C8 . . . 120.7(3)
C7 C8 C9 . . . 120.7(3)
C8 C9 C10 . . . 119.4(4)
N2 C10 C5 . . . 120.6(3)
N2 C10 C9 . . . 118.2(3)
C5 C10 C9 . . . 121.2(3)
N2 C11 C3 . . . 119.9(3)
N2 C11 C12* . . 1_444 119.1(3)
C3 C11 C12* . . 1_444 121.0(3)
C3 C12 C11* . . 1_444 120.9(3)
C7 C8 H4 . . . 119.(3)
C9 C8 H4 . . . 120.(3)
C8 C9 H5 . . . 121.(2)
C10 C9 H5 . . . 119.(2)
C3 C12 H6 . . . 120.(2)
C11 C12 H6 . . . 119.(2)
