#------------------------------------------------------------------------------
#$Date: 2021-09-08 01:56:17 +0300 (Wed, 08 Sep 2021) $
#$Revision: 269037 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708231.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708231
loop_
_publ_author_name
'Upadhyay, Aditya'
'Jha, Raushan Kumar'
'BATABYAL, MONOJIT'
'Dutta, Tanoy'
'Koner, Apurba Lal'
'Kumar, Sangit'
_publ_section_title
;
 Janus-Faced Oxidant and Antioxidant Profiles of Organo Diselenides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01565F
_journal_year                    2021
_chemical_formula_sum            'C30 H28 N2 O2 Se2'
_chemical_formula_weight         606.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.7891(7)
_cell_length_b                   97.971(7)
_cell_length_c                   8.3096(5)
_cell_measurement_reflns_used    8589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.93
_cell_volume                     10411.6(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       138
_diffrn_reflns_limit_k_min       -134
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26090
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.045
_diffrn_reflns_theta_min         2.495
_exptl_absorpt_coefficient_mu    2.872
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            rectangle
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       yellow
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Flack x determined using 1524 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6937
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+3.2372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    0.865
_reflns_Friedel_fraction_max     0.806
_reflns_number_gt                4808
_reflns_number_total             6937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01565f3.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7708231
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.44577(4) 0.44086(2) 0.84937(7) 0.03710(16) Uani 1 1 d . . . . .
Se02 Se 0.53582(4) 0.43422(2) 0.61624(8) 0.03805(16) Uani 1 1 d . . . . .
O003 O 0.3893(3) 0.40128(4) 0.5348(5) 0.0415(10) Uani 1 1 d . . . . .
H003 H 0.401964 0.409246 0.511517 0.062 Uiso 1 1 calc R U . . .
N004 N 0.2382(3) 0.44984(4) 0.6937(5) 0.0248(9) Uani 1 1 d . . . . .
N005 N 0.3559(3) 0.42525(4) 0.3946(5) 0.0265(10) Uani 1 1 d . . . . .
O006 O 0.3183(3) 0.47481(4) 0.6982(5) 0.0426(10) Uani 1 1 d . . . . .
H006 H 0.313917 0.466674 0.720331 0.064 Uiso 1 1 calc R U . . .
C007 C 0.2335(4) 0.43612(4) 0.7452(6) 0.0234(11) Uani 1 1 d . . . . .
C02 C 0.1472(4) 0.42759(5) 0.7226(6) 0.0240(11) Uani 1 1 d . . . . .
H02 H 0.087791 0.431181 0.673875 0.029 Uiso 1 1 calc R U . . .
C01 C 0.3402(4) 0.44710(5) 0.2444(6) 0.0271(11) Uani 1 1 d . . . . .
H01 H 0.288768 0.443348 0.178710 0.033 Uiso 1 1 calc R U . . .
C00A C 0.3687(4) 0.46059(5) 0.2195(6) 0.0286(12) Uani 1 1 d . . . . .
C00B C 0.3850(3) 0.43882(4) 0.3637(7) 0.0257(11) Uani 1 1 d . . . . .
C00C C 0.2334(4) 0.40867(5) 0.8494(7) 0.0330(12) Uani 1 1 d . . . . .
C00D C 0.3206(4) 0.43043(5) 0.8235(6) 0.0279(12) Uani 1 1 d . . . . .
C00E C 0.2694(4) 0.42036(5) 0.3448(7) 0.0317(12) Uani 1 1 d . . . . .
H00E H 0.224079 0.426062 0.288735 0.038 Uiso 1 1 calc R U . . .
C00F C 0.2384(4) 0.40635(4) 0.3715(7) 0.0284(12) Uani 1 1 d . . . . .
C00G C 0.1460(4) 0.41401(5) 0.7693(6) 0.0294(12) Uani 1 1 d . . . . .
C00H C 0.3179(4) 0.41702(5) 0.8771(7) 0.0335(13) Uani 1 1 d . . . . .
H00H H 0.374963 0.413580 0.933354 0.040 Uiso 1 1 calc R U . . .
C00I C 0.2456(4) 0.47802(5) 0.5868(7) 0.0281(11) Uani 1 1 d . . . . .
C00J C 0.1819(4) 0.45381(5) 0.5761(7) 0.0298(13) Uani 1 1 d . . . . .
H00J H 0.141404 0.447403 0.522034 0.036 Uiso 1 1 calc R U . . .
C00K C 0.1072(4) 0.47211(5) 0.4040(7) 0.0323(13) Uani 1 1 d . . . . .
H00K H 0.063586 0.465614 0.357575 0.039 Uiso 1 1 calc R U . . .
C00L C 0.1784(4) 0.46799(5) 0.5226(6) 0.0262(11) Uani 1 1 d . . . . .
C00M C 0.4471(4) 0.46640(5) 0.3158(7) 0.0331(14) Uani 1 1 d . . . . .
C00N C 0.2991(4) 0.39738(5) 0.4632(7) 0.0312(12) Uani 1 1 d . . . . .
C00O C 0.0998(4) 0.48543(4) 0.3544(8) 0.0347(12) Uani 1 1 d . . . . .
H00O H 0.050702 0.487944 0.277362 0.042 Uiso 1 1 calc R U . . .
C00P C 0.2666(4) 0.38395(5) 0.4831(8) 0.0396(14) Uani 1 1 d . . . . .
H00P H 0.306928 0.377956 0.543816 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.1449(5) 0.40144(5) 0.3056(7) 0.0410(15) Uani 1 1 d . . . . .
H00Q H 0.102966 0.407358 0.246505 0.049 Uiso 1 1 calc R U . . .
C00R C 0.3147(4) 0.46895(5) 0.0926(8) 0.0429(14) Uani 1 1 d . . . . .
H00A H 0.279578 0.476513 0.142313 0.064 Uiso 1 1 calc R U . . .
H00B H 0.264628 0.463377 0.037058 0.064 Uiso 1 1 calc R U . . .
H00C H 0.365512 0.472310 0.017237 0.064 Uiso 1 1 calc R U . . .
C00S C 0.2385(5) 0.49132(5) 0.5334(7) 0.0355(13) Uani 1 1 d . . . . .
H00S H 0.283631 0.497878 0.574811 0.043 Uiso 1 1 calc R U . . .
C00T C 0.4942(4) 0.45820(5) 0.4311(7) 0.0320(13) Uani 1 1 d . . . . .
H00T H 0.547619 0.461848 0.493620 0.038 Uiso 1 1 calc R U . . .
C00U C 0.1656(4) 0.49501(5) 0.4197(7) 0.0356(13) Uani 1 1 d . . . . .
H00U H 0.160960 0.504059 0.386794 0.043 Uiso 1 1 calc R U . . .
C00V C 0.1754(5) 0.37947(5) 0.4135(7) 0.0423(15) Uani 1 1 d . . . . .
H00V H 0.155494 0.370404 0.426318 0.051 Uiso 1 1 calc R U . . .
C00W C 0.4648(4) 0.44488(5) 0.4563(7) 0.0289(12) Uani 1 1 d . . . . .
C00X C 0.1131(4) 0.38809(5) 0.3255(7) 0.0439(15) Uani 1 1 d . . . . .
H00X H 0.050915 0.385010 0.280368 0.053 Uiso 1 1 calc R U . . .
C00Y C 0.4785(5) 0.48129(5) 0.2982(8) 0.0438(16) Uani 1 1 d . . . . .
H00D H 0.496993 0.483091 0.188242 0.066 Uiso 1 1 calc R U . . .
H00F H 0.537384 0.483158 0.366362 0.066 Uiso 1 1 calc R U . . .
H00G H 0.420970 0.487024 0.328784 0.066 Uiso 1 1 calc R U . . .
C00Z C 0.2365(5) 0.39390(5) 0.9033(8) 0.0516(17) Uani 1 1 d . . . . .
H00I H 0.299974 0.392247 0.961839 0.077 Uiso 1 1 calc R U . . .
H00L H 0.233992 0.388045 0.810757 0.077 Uiso 1 1 calc R U . . .
H00M H 0.177561 0.392060 0.971405 0.077 Uiso 1 1 calc R U . . .
C010 C 0.0547(4) 0.40508(5) 0.7302(8) 0.0385(14) Uani 1 1 d . . . . .
H01A H -0.000698 0.410539 0.686153 0.058 Uiso 1 1 calc R U . . .
H01B H 0.030665 0.400647 0.826362 0.058 Uiso 1 1 calc R U . . .
H01C H 0.075417 0.398318 0.652886 0.058 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00D Se01 Se02 99.80(15) . . ?
C00W Se02 Se01 100.88(15) . . ?
C00N O003 H003 109.5 . . ?
C00J N004 C007 120.0(4) . . ?
C00E N005 C00B 121.8(4) . . ?
C00I O006 H006 109.5 . . ?
C02 C007 C00D 116.8(4) . . ?
C02 C007 N004 124.2(4) . . ?
C00D C007 N004 119.0(4) . . ?
C00G C02 C007 123.0(5) . . ?
C00G C02 H02 118.5 . . ?
C007 C02 H02 118.5 . . ?
C00A C01 C00B 123.3(5) . . ?
C00A C01 H01 118.4 . . ?
C00B C01 H01 118.4 . . ?
C01 C00A C00M 119.3(5) . . ?
C01 C00A C00R 120.2(5) . . ?
C00M C00A C00R 120.5(5) . . ?
C01 C00B N005 124.6(5) . . ?
C01 C00B C00W 116.0(4) . . ?
N005 C00B C00W 119.4(4) . . ?
C00H C00C C00G 118.9(4) . . ?
C00H C00C C00Z 119.9(5) . . ?
C00G C00C C00Z 121.2(5) . . ?
C00H C00D C007 120.3(4) . . ?
C00H C00D Se01 119.4(4) . . ?
C007 C00D Se01 120.2(4) . . ?
N005 C00E C00F 123.0(5) . . ?
N005 C00E H00E 118.5 . . ?
C00F C00E H00E 118.5 . . ?
C00N C00F C00Q 118.1(4) . . ?
C00N C00F C00E 121.9(5) . . ?
C00Q C00F C00E 120.0(5) . . ?
C02 C00G C00C 118.9(5) . . ?
C02 C00G C010 120.6(5) . . ?
C00C C00G C010 120.5(4) . . ?
C00C C00H C00D 122.0(5) . . ?
C00C C00H H00H 119.0 . . ?
C00D C00H H00H 119.0 . . ?
O006 C00I C00S 119.1(4) . . ?
O006 C00I C00L 121.1(4) . . ?
C00S C00I C00L 119.8(5) . . ?
N004 C00J C00L 122.8(4) . . ?
N004 C00J H00J 118.6 . . ?
C00L C00J H00J 118.6 . . ?
C00O C00K C00L 122.0(5) . . ?
C00O C00K H00K 119.0 . . ?
C00L C00K H00K 119.0 . . ?
C00K C00L C00I 117.5(4) . . ?
C00K C00L C00J 120.5(4) . . ?
C00I C00L C00J 122.0(5) . . ?
C00T C00M C00A 117.9(5) . . ?
C00T C00M C00Y 120.5(5) . . ?
C00A C00M C00Y 121.5(5) . . ?
O003 C00N C00P 118.0(5) . . ?
O003 C00N C00F 122.4(4) . . ?
C00P C00N C00F 119.6(5) . . ?
C00K C00O C00U 119.3(5) . . ?
C00K C00O H00O 120.4 . . ?
C00U C00O H00O 120.4 . . ?
C00V C00P C00N 120.4(5) . . ?
C00V C00P H00P 119.8 . . ?
C00N C00P H00P 119.8 . . ?
C00X C00Q C00F 122.0(5) . . ?
C00X C00Q H00Q 119.0 . . ?
C00F C00Q H00Q 119.0 . . ?
C00A C00R H00A 109.5 . . ?
C00A C00R H00B 109.5 . . ?
H00A C00R H00B 109.5 . . ?
C00A C00R H00C 109.5 . . ?
H00A C00R H00C 109.5 . . ?
H00B C00R H00C 109.5 . . ?
C00U C00S C00I 120.9(5) . . ?
C00U C00S H00S 119.5 . . ?
C00I C00S H00S 119.5 . . ?
C00W C00T C00M 122.4(5) . . ?
C00W C00T H00T 118.8 . . ?
C00M C00T H00T 118.8 . . ?
C00O C00U C00S 120.5(5) . . ?
C00O C00U H00U 119.8 . . ?
C00S C00U H00U 119.8 . . ?
C00X C00V C00P 121.4(5) . . ?
C00X C00V H00V 119.3 . . ?
C00P C00V H00V 119.3 . . ?
C00T C00W C00B 121.0(5) . . ?
C00T C00W Se02 119.5(4) . . ?
C00B C00W Se02 119.4(4) . . ?
C00V C00X C00Q 118.5(5) . . ?
C00V C00X H00X 120.8 . . ?
C00Q C00X H00X 120.8 . . ?
C00M C00Y H00D 109.5 . . ?
C00M C00Y H00F 109.5 . . ?
H00D C00Y H00F 109.5 . . ?
C00M C00Y H00G 109.5 . . ?
H00D C00Y H00G 109.5 . . ?
H00F C00Y H00G 109.5 . . ?
C00C C00Z H00I 109.5 . . ?
C00C C00Z H00L 109.5 . . ?
H00I C00Z H00L 109.5 . . ?
C00C C00Z H00M 109.5 . . ?
H00I C00Z H00M 109.5 . . ?
H00L C00Z H00M 109.5 . . ?
C00G C010 H01A 109.5 . . ?
C00G C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00G C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se01 C00D 1.911(5) . ?
Se01 Se02 2.3456(9) . ?
Se02 C00W 1.919(5) . ?
O003 C00N 1.353(6) . ?
O003 H003 0.8200 . ?
N004 C00J 1.274(6) . ?
N004 C007 1.412(6) . ?
N005 C00E 1.275(6) . ?
N005 C00B 1.404(5) . ?
O006 C00I 1.349(6) . ?
O006 H006 0.8200 . ?
C007 C02 1.397(6) . ?
C007 C00D 1.406(7) . ?
C02 C00G 1.386(6) . ?
C02 H02 0.9300 . ?
C01 C00A 1.387(7) . ?
C01 C00B 1.404(7) . ?
C01 H01 0.9300 . ?
C00A C00M 1.404(7) . ?
C00A C00R 1.504(7) . ?
C00B C00W 1.409(7) . ?
C00C C00H 1.375(7) . ?
C00C C00G 1.402(7) . ?
C00C C00Z 1.515(7) . ?
C00D C00H 1.387(6) . ?
C00E C00F 1.445(6) . ?
C00E H00E 0.9300 . ?
C00F C00N 1.398(7) . ?
C00F C00Q 1.401(7) . ?
C00G C010 1.495(7) . ?
C00H H00H 0.9300 . ?
C00I C00S 1.379(7) . ?
C00I C00L 1.410(7) . ?
C00J C00L 1.459(6) . ?
C00J H00J 0.9300 . ?
C00K C00O 1.372(6) . ?
C00K C00L 1.401(7) . ?
C00K H00K 0.9300 . ?
C00M C00T 1.388(7) . ?
C00M C00Y 1.520(7) . ?
C00N C00P 1.390(7) . ?
C00O C00U 1.372(7) . ?
C00O H00O 0.9300 . ?
C00P C00V 1.374(8) . ?
C00P H00P 0.9300 . ?
C00Q C00X 1.379(7) . ?
C00Q H00Q 0.9300 . ?
C00R H00A 0.9600 . ?
C00R H00B 0.9600 . ?
C00R H00C 0.9600 . ?
C00S C00U 1.375(8) . ?
C00S H00S 0.9300 . ?
C00T C00W 1.374(7) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V C00X 1.373(8) . ?
C00V H00V 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00D 0.9600 . ?
C00Y H00F 0.9600 . ?
C00Y H00G 0.9600 . ?
C00Z H00I 0.9600 . ?
C00Z H00L 0.9600 . ?
C00Z H00M 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
