#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001251.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_2001251
loop_
_publ_author_name
'Warin, V.'
'Guelzim, A.'
'Baert, F.'
'Galet, V.'
'Houssin, R.'
'Lesieur, D.'
_publ_section_title
;
 Structure of bis(2-amino-5-benzoylphenyl) diselenide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2005
_journal_page_last               2007
_journal_paper_doi               10.1107/S0108270193003506
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C26 H20 N2 O2 Se2'
_chemical_formula_weight         550.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source
'IntTabIV and Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.87
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.030(5)
_cell_length_b                   15.030(4)
_cell_length_c                   8.874(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2268.5(14)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6846
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    3.18
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.93
_refine_ls_number_parameters     348
_refine_ls_number_reflns         2626
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          2626
_reflns_number_total             6178
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1036.cif
_cod_data_source_block           pa1036_structure_1_of_1
_cod_original_cell_volume        2268.56
_cod_database_code               2001251
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Se(1) .01280(10) .02110(10) .25270(10) .0520(10)
Se(2) .02940(10) -.12780(10) .18310(10) .0440(10)
N(1) .1501(3) .0557(4) .0407(6) .059(7)
O(1) .1971(3) .0902(4) .7439(5) .072(8)
C(1) .1211(3) .0472(4) .2994(6) .038(7)
C(2) .1728(4) .0589(4) .1867(6) .043(7)
C(3) .2532(3) .0730(5) .2289(7) .045(8)
C(4) .2776(3) .0760(4) .3784(7) .047(8)
C(5) .2252(3) .0656(4) .4922(6) .041(7)
C(6) .1467(3) .0502(4) .4495(6) .043(7)
C(7) .2470(4) .0764(5) .6548(7) .048(8)
C(8) .3306(4) .0704(5) .7100(7) .048(9)
C(9) .3823(4) .0101(6) .6570(9) .065(11)
C(10) .4591(5) .0067(7) .7174(12) .095(15)
C(11) .4831(5) .0659(8) .8285(13) .088(18)
C(12) .4317(6) .1259(8) .8819(11) .072(16)
C(13) .3554(5) .1292(6) .8237(8) .060(11)
C(14) .0559(3) -.1769(4) .3761(7) .038(7)
C(15) -.0006(3) -.2195(5) .4606(7) .046(8)
C(16) .0233(4) -.2526(5) .6043(8) .059(9)
C(17) .0989(4) -.2407(5) .6604(7) .058(8)
C(18) .1552(3) -.1997(4) .5758(7) .044(7)
C(19) .1327(3) -.1694(4) .4332(7) .041(7)
C(20) .2388(3) -.1914(4) .6285(8) .049(8)
C(21) .2620(3) -.1860(4) .7918(7) .045(8)
C(22) .3347(4) -.2216(5) .8393(8) .059(9)
C(23) .3583(4) -.2164(5) .9902(10) .070(11)
C(24) .3122(5) -.1765(6) 1.0907(9) .068(12)
C(25) .2415(5) -.1404(6) 1.0448(8) .071(11)
C(26) .2161(4) -.1464(5) .8952(8) .058(9)
O(2) .2891(2) -.1870(3) .5362(5) .066(6)
N(2) -.0748(3) -.2307(4) .4047(7) .059(8)
H(N1) .164 .080 -.037 .059
H'(N1) .102 .049 .005 .059
H(C3) .295 .081 .143 .045
H(C4) .339 .087 .408 .047
H(C6) .105 .040 .536 .043
H(C9) .363 -.035 .568 .065
H(C10) .500 -.042 .677 .095
H(C11) .543 .065 .874 .088
H(C12) .451 .171 .971 .072
H(C13) .315 .177 .866 .060
H(C16) -.018 -.288 .671 .059
H(C17) .115 -.264 .773 .058
H(C19) .176 -.139 .365 .041
H(C22) .372 -.253 .760 .059
H(C23) .414 -.244 1.029 .070
H(C24) .332 -.173 1.208 .068
H(C25) .206 -.107 1.125 .071
H(C26) .159 -.120 .859 .058
H(N2) -.111 -.257 .448 .059
H'(N2) -.097 -.200 .334 .059
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Se(2) Se(1) C(1) 97.2(2) yes
Se(1) Se(2) C(14) 99.2(2) yes
Se(1) C(1) C(2) 121.0(4) yes
Se(1) C(1) C(6) 118.1(4) yes
C(2) C(1) C(6) 120.9(5) yes
C(1) C(2) C(3) 118.2(5) yes
C(2) C(3) C(4) 120.1(6) yes
C(3) C(4) C(5) 121.7(5) yes
C(4) C(5) C(6) 117.6(5) yes
C(4) C(5) C(7) 123.9(5) yes
C(6) C(5) C(7) 118.3(5) yes
C(1) C(6) C(5) 121.4(5) yes
O(1) C(7) C(5) 120.5(6) yes
O(1) C(7) C(8) 119.2(6) yes
C(5) C(7) C(8) 120.3(6) yes
C(7) C(8) C(9) 123.4(6) yes
C(7) C(8) C(13) 117.0(6) yes
C(9) C(8) C(13) 119.6(7) yes
C(8) C(9) C(10) 120.1(8) yes
C(9) C(10) C(11) 119.6(9) yes
C(10) C(11) C(12) 120.4(10) yes
C(11) C(12) C(13) 120.4(10) yes
C(8) C(13) C(12) 119.8(8) yes
Se(2) C(14) C(15) 121.4(4) yes
Se(2) C(14) C(19) 118.5(4) yes
C(15) C(14) C(19) 120.2(5) yes
C(14) C(15) C(16) 118.0(6) yes
C(15) C(16) C(17) 120.4(6) yes
C(16) C(17) C(18) 121.5(6) yes
C(17) C(18) C(19) 118.3(6) yes
C(17) C(18) C(20) 123.0(5) yes
C(19) C(18) C(20) 118.6(5) yes
C(14) C(19) C(18) 121.5(5) yes
C(18) C(20) C(21) 121.1(5) yes
C(18) C(20) O(2) 119.4(5) yes
C(21) C(20) O(2) 119.6(5) yes
C(20) C(21) C(22) 117.5(5) yes
C(20) C(21) C(26) 123.1(6) yes
C(22) C(21) C(26) 119.4(6) yes
C(21) C(22) C(23) 118.8(6) yes
C(22) C(23) C(24) 120.8(7) yes
C(23) C(24) C(25) 120.7(8) yes
C(24) C(25) C(26) 119.4(8) yes
C(21) C(26) C(25) 120.8(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Se(1) Se(2) 2.341(2) yes
Se(1) C(1) 1.910(5) yes
Se(2) C(14) 1.898(6) yes
O(1) C(7) 1.207(8) yes
C(1) C(2) 1.376(8) yes
C(1) C(6) 1.382(8) yes
C(2) C(3) 1.418(9) yes
C(3) C(4) 1.371(9) yes
C(4) C(5) 1.389(8) yes
C(5) C(6) 1.392(7) yes
C(5) C(7) 1.480(8) yes
C(7) C(8) 1.485(10) yes
C(8) C(9) 1.363(11) yes
C(8) C(13) 1.390(11) yes
C(9) C(10) 1.390(11) yes
C(10) C(11) 1.375(16) yes
C(11) C(12) 1.358(15) yes
C(12) C(13) 1.374(13) yes
C(14) C(15) 1.404(8) yes
C(14) C(19) 1.384(7) yes
C(15) C(16) 1.410(10) yes
C(16) C(17) 1.369(10) yes
C(17) C(18) 1.390(9) yes
C(18) C(19) 1.381(9) yes
C(18) C(20) 1.482(7) yes
C(20) C(21) 1.485(9) yes
C(25) C(26) 1.378(10) yes
C(21) C(22) 1.395(9) yes
C(21) C(26) 1.370(9) yes
C(22) C(23) 1.381(11) yes
C(23) C(24) 1.356(12) yes
C(24) C(25) 1.364(12) yes
