#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:31:25 +0200 (mar 06 de oct de 2020) $
#$Revision: 257849 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/94/7059452.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_7059452
loop_
_publ_author_name
'Chaudhari, K. R.'
'Kunwar, A.'
'Bhuvanesh, N.'
'Dey, S.'
_publ_section_title
;
 Synthesis and anti-proliferative activities of amine capped Pd and Pt
 macrocycles of 4,4′-dipyridylselenides
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7329
_journal_page_last               7337
_journal_paper_doi               10.1039/C9NJ06052A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C10 H8 N2 Se'
_chemical_formula_weight         235.14
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-10-31 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                105.276(4)
_cell_angle_beta                 105.188(4)
_cell_angle_gamma                98.713(4)
_cell_formula_units_Z            2
_cell_length_a                   5.7164(6)
_cell_length_b                   8.4317(8)
_cell_length_c                   10.3840(10)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      37.72
_cell_measurement_theta_min      3.80
_cell_volume                     452.69(8)
_computing_cell_refinement
; 
  APEX-II(BRUKER-NONIUS, 2003) 
;
_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2003)'
_computing_data_reduction        APEX-II
_computing_molecular_graphics    Olex2
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22544
_diffrn_reflns_theta_full        38.09
_diffrn_reflns_theta_max         38.09
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.095
_exptl_absorpt_correction_T_max  0.4661
_exptl_absorpt_correction_T_min  0.2912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         4772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0355P)²+0.0843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                4344
_reflns_number_total             4772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj06052a2.cif
_cod_data_source_block           sdb
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 

 Adding full bibliography for 7059451--7059452.cif.

 Adding full bibliography for 7059451--7059452.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7059452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se -0.007951(16) 0.301112(13) 0.565501(9) 0.01960(3) Uani 1 1 d . . .
C1 C 0.27625(16) 0.31599(11) 0.71884(9) 0.01557(13) Uani 1 1 d . . .
C2 C 0.51042(18) 0.41522(12) 0.74151(10) 0.01889(14) Uani 1 1 d . . .
H2 H 0.5359 0.4761 0.6793 0.023 Uiso 1 1 calc R . .
C3 C 0.70608(18) 0.42310(13) 0.85735(11) 0.02113(16) Uani 1 1 d . . .
H3 H 0.8661 0.4895 0.8717 0.025 Uiso 1 1 calc R . .
C4 C 0.4548(2) 0.24924(13) 0.92802(10) 0.02132(16) Uani 1 1 d . . .
H4 H 0.4341 0.1920 0.9932 0.026 Uiso 1 1 calc R . .
C5 C 0.24682(18) 0.23182(12) 0.81428(10) 0.01838(14) Uani 1 1 d . . .
H5 H 0.0891 0.1642 0.8024 0.022 Uiso 1 1 calc R . .
C6 C 0.11163(16) 0.22244(11) 0.41079(9) 0.01510(12) Uani 1 1 d . . .
C7 C -0.01520(18) 0.23570(12) 0.28085(10) 0.01821(14) Uani 1 1 d . . .
H7 H -0.1521 0.2879 0.2711 0.022 Uiso 1 1 calc R . .
C8 C 0.0635(2) 0.17071(13) 0.16585(10) 0.02048(15) Uani 1 1 d . . .
H8 H -0.0250 0.1788 0.0775 0.025 Uiso 1 1 calc R . .
C9 C 0.37593(18) 0.08641(13) 0.29853(10) 0.01990(15) Uani 1 1 d . . .
H9 H 0.5136 0.0350 0.3055 0.024 Uiso 1 1 calc R . .
C10 C 0.31130(17) 0.14511(12) 0.41940(9) 0.01761(14) Uani 1 1 d . . .
H10 H 0.4010 0.1328 0.5058 0.021 Uiso 1 1 calc R . .
N1 N 0.68158(17) 0.34210(12) 0.95021(9) 0.02190(15) Uani 1 1 d . . .
N2 N 0.25675(18) 0.09748(12) 0.17266(9) 0.02162(14) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se1 0.01566(5) 0.02935(6) 0.01403(5) 0.00629(3) 0.00388(3) 0.00859(3)
C1 0.0156(3) 0.0172(3) 0.0122(3) 0.0034(2) 0.0036(2) 0.0031(2)
C2 0.0181(3) 0.0209(4) 0.0157(3) 0.0070(3) 0.0032(3) 0.0006(3)
C3 0.0172(3) 0.0225(4) 0.0187(4) 0.0048(3) 0.0015(3) 0.0006(3)
C4 0.0242(4) 0.0244(4) 0.0158(4) 0.0089(3) 0.0047(3) 0.0055(3)
C5 0.0191(3) 0.0198(4) 0.0158(3) 0.0062(3) 0.0056(3) 0.0024(3)
C6 0.0149(3) 0.0161(3) 0.0125(3) 0.0042(2) 0.0023(2) 0.0027(2)
C7 0.0194(3) 0.0193(4) 0.0140(3) 0.0059(3) 0.0012(3) 0.0050(3)
C8 0.0257(4) 0.0204(4) 0.0129(3) 0.0060(3) 0.0025(3) 0.0037(3)
C9 0.0191(4) 0.0230(4) 0.0167(4) 0.0044(3) 0.0053(3) 0.0061(3)
C10 0.0174(3) 0.0209(4) 0.0134(3) 0.0051(3) 0.0025(3) 0.0058(3)
N1 0.0216(3) 0.0240(4) 0.0164(3) 0.0058(3) 0.0008(3) 0.0049(3)
N2 0.0256(4) 0.0234(4) 0.0150(3) 0.0052(3) 0.0068(3) 0.0046(3)
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'
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
C6 Se1 C1 100.25(4) . . ?
C5 C1 C2 118.76(8) . . ?
C5 C1 Se1 119.37(7) . . ?
C2 C1 Se1 121.81(7) . . ?
C3 C2 C1 118.39(9) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
N1 C3 C2 123.70(9) . . ?
N1 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
N1 C4 C5 123.60(9) . . ?
N1 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C1 C5 C4 118.38(9) . . ?
C1 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C10 C6 C7 118.44(8) . . ?
C10 C6 Se1 123.22(7) . . ?
C7 C6 Se1 118.26(7) . . ?
C8 C7 C6 118.52(9) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
N2 C8 C7 123.79(9) . . ?
N2 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
N2 C9 C10 124.30(9) . . ?
N2 C9 H9 117.8 . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C6 118.31(8) . . ?
C9 C10 H10 120.8 . . ?
C6 C10 H10 120.8 . . ?
C4 N1 C3 117.16(9) . . ?
C8 N2 C9 116.63(9) . . ?
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
Se1 C6 1.9077(9) . ?
Se1 C1 1.9152(9) . ?
C1 C5 1.3913(13) . ?
C1 C2 1.3925(13) . ?
C2 C3 1.3903(14) . ?
C2 H2 0.9500 . ?
C3 N1 1.3433(14) . ?
C3 H3 0.9500 . ?
C4 N1 1.3369(14) . ?
C4 C5 1.3965(14) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.3924(12) . ?
C6 C7 1.3965(12) . ?
C7 C8 1.3928(14) . ?
C7 H7 0.9500 . ?
C8 N2 1.3400(14) . ?
C8 H8 0.9500 . ?
C9 N2 1.3410(13) . ?
C9 C10 1.3885(13) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 Se1 C1 C5 -125.55(7) . . . . ?
C6 Se1 C1 C2 57.44(8) . . . . ?
C5 C1 C2 C3 1.25(14) . . . . ?
Se1 C1 C2 C3 178.27(7) . . . . ?
C1 C2 C3 N1 -0.96(16) . . . . ?
C2 C1 C5 C4 -0.70(14) . . . . ?
Se1 C1 C5 C4 -177.80(7) . . . . ?
N1 C4 C5 C1 -0.22(15) . . . . ?
C1 Se1 C6 C10 19.42(8) . . . . ?
C1 Se1 C6 C7 -163.81(7) . . . . ?
C10 C6 C7 C8 0.13(13) . . . . ?
Se1 C6 C7 C8 -176.80(7) . . . . ?
C6 C7 C8 N2 -0.83(15) . . . . ?
N2 C9 C10 C6 -0.74(15) . . . . ?
C7 C6 C10 C9 0.60(14) . . . . ?
Se1 C6 C10 C9 177.36(7) . . . . ?
C5 C4 N1 C3 0.55(16) . . . . ?
C2 C3 N1 C4 0.06(16) . . . . ?
C7 C8 N2 C9 0.72(15) . . . . ?
C10 C9 N2 C8 0.09(15) . . . . ?
