#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:00:07 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269739 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060946.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_7060946
loop_
_publ_author_name
'Seenan, Shanthi'
'Manickam, Saravanakumar'
'Kulathu Iyer, Sathiyanarayanan'
_publ_section_title
;
 Fluorescent chemosensors for Hg2+ ions based on a pyridine-attached
 phenanthridine probe
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17667
_journal_page_last               17673
_journal_paper_doi               10.1039/D1NJ03561D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C26 H20 N2'
_chemical_formula_sum            'C26 H20 N2'
_chemical_formula_weight         360.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-17 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.4061(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2948(5)
_cell_length_b                   15.2912(6)
_cell_length_c                   10.9882(3)
_cell_measurement_reflns_used    2451
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.28
_cell_volume                     1853.47(12)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0361
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13357
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.277
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       Block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0130(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0396
_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)+(0.0432P)²+0.2190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2200
_reflns_number_total             3271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03561d2.cif
_cod_data_source_block           brpy
_cod_depositor_comments          'Adding full bibliography for 7060946.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060946
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.89239(16) 0.96646(11) 0.65986(14) 0.0390(4) Uani 1 1 d . . . . .
C2 C 0.81743(16) 1.00274(11) 0.54098(15) 0.0478(5) Uani 1 1 d . . . . .
H2A H 0.8706 1.0245 0.4892 0.057 Uiso 1 1 calc R U . . .
H2B H 0.7693 1.0514 0.5601 0.057 Uiso 1 1 calc R U . . .
C3 C 0.73445(17) 0.93358(12) 0.47031(15) 0.0526(5) Uani 1 1 d . . . . .
H3A H 0.6805 0.9601 0.3993 0.063 Uiso 1 1 calc R U . . .
H3B H 0.7824 0.8896 0.4394 0.063 Uiso 1 1 calc R U . . .
C4 C 0.66119(16) 0.89116(11) 0.55258(16) 0.0457(5) Uani 1 1 d . . . . .
C5 C 0.54037(18) 0.86862(13) 0.5088(2) 0.0648(6) Uani 1 1 d . . . . .
H5 H 0.5049 0.8771 0.4251 0.078 Uiso 1 1 calc R U . . .
C6 C 0.47220(19) 0.83404(14) 0.5865(2) 0.0730(6) Uani 1 1 d . . . . .
H6 H 0.3920 0.8179 0.5554 0.088 Uiso 1 1 calc R U . . .
C7 C 0.52363(18) 0.82345(13) 0.7109(2) 0.0638(6) Uani 1 1 d . . . . .
H7 H 0.4773 0.8017 0.7646 0.077 Uiso 1 1 calc R U . . .
C8 C 0.64314(17) 0.84481(11) 0.75629(17) 0.0497(5) Uani 1 1 d . . . . .
H8 H 0.6764 0.8381 0.8408 0.060 Uiso 1 1 calc R U . . .
C9 C 0.71561(15) 0.87637(10) 0.67794(15) 0.0405(4) Uani 1 1 d . . . . .
C10 C 0.84494(15) 0.89956(10) 0.72286(14) 0.0369(4) Uani 1 1 d . . . . .
C11 C 0.92376(15) 0.86063(10) 0.82490(14) 0.0366(4) Uani 1 1 d . . . . .
C12 C 0.89442(16) 0.77650(11) 0.88466(16) 0.0446(4) Uani 1 1 d . . . . .
H12A H 0.8361 0.7430 0.8250 0.054 Uiso 1 1 calc R U . . .
H12B H 0.8585 0.7898 0.9552 0.054 Uiso 1 1 calc R U . . .
C13 C 1.00890(16) 0.72298(11) 0.92808(17) 0.0503(5) Uani 1 1 d . . . . .
H13A H 0.9899 0.6696 0.9677 0.060 Uiso 1 1 calc R U . . .
H13B H 1.0427 0.7071 0.8571 0.060 Uiso 1 1 calc R U . . .
C14 C 1.09915(15) 0.77553(11) 1.01849(15) 0.0435(4) Uani 1 1 d . . . . .
C15 C 1.16353(17) 0.74268(13) 1.13090(17) 0.0549(5) Uani 1 1 d . . . . .
H15 H 1.1544 0.6843 1.1506 0.066 Uiso 1 1 calc R U . . .
C16 C 1.24072(18) 0.79512(15) 1.21380(17) 0.0597(6) Uani 1 1 d . . . . .
H16 H 1.2840 0.7720 1.2884 0.072 Uiso 1 1 calc R U . . .
C17 C 1.25369(17) 0.88182(14) 1.18608(16) 0.0550(5) Uani 1 1 d . . . . .
H17 H 1.3057 0.9174 1.2422 0.066 Uiso 1 1 calc R U . . .
C18 C 1.18981(16) 0.91617(12) 1.07521(14) 0.0460(5) Uani 1 1 d . . . . .
H18 H 1.1979 0.9751 1.0580 0.055 Uiso 1 1 calc R U . . .
C19 C 1.11333(15) 0.86374(11) 0.98880(14) 0.0393(4) Uani 1 1 d . . . . .
C20 C 1.03837(15) 0.89785(10) 0.87009(14) 0.0360(4) Uani 1 1 d . . . . .
C21 C 1.07434(15) 0.96659(10) 0.80192(14) 0.0375(4) Uani 1 1 d . . . . .
C22 C 1.19552(15) 1.00934(11) 0.83229(14) 0.0385(4) Uani 1 1 d . . . . .
C23 C 1.40117(18) 1.00011(13) 0.85704(16) 0.0558(5) Uani 1 1 d . . . . .
H23 H 1.4700 0.9668 0.8568 0.067 Uiso 1 1 calc R U . . .
C24 C 1.41619(19) 1.08798(14) 0.88134(16) 0.0564(5) Uani 1 1 d . . . . .
H24 H 1.4929 1.1133 0.8982 0.068 Uiso 1 1 calc R U . . .
C25 C 1.31456(18) 1.13716(13) 0.88000(16) 0.0532(5) Uani 1 1 d . . . . .
H25 H 1.3212 1.1968 0.8968 0.064 Uiso 1 1 calc R U . . .
C26 C 1.20328(17) 1.09776(11) 0.85367(15) 0.0433(4) Uani 1 1 d . . . . .
H26 H 1.1334 1.1306 0.8503 0.052 Uiso 1 1 calc R U . . .
N1 N 1.00361(13) 0.99885(8) 0.69755(12) 0.0414(4) Uani 1 1 d . . . . .
N2 N 1.29308(14) 0.95905(10) 0.83359(12) 0.0508(4) Uani 1 1 d . . . . .
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'
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
N1 C1 C10 123.52(15) . . ?
N1 C1 C2 116.82(15) . . ?
C10 C1 C2 119.62(16) . . ?
C1 C2 C3 111.08(14) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 110.77(14) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C9 119.44(17) . . ?
C5 C4 C3 121.80(16) . . ?
C9 C4 C3 118.73(16) . . ?
C6 C5 C4 121.34(19) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.4(2) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 120.33(19) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 121.27(18) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 118.09(16) . . ?
C8 C9 C10 122.99(15) . . ?
C4 C9 C10 118.82(15) . . ?
C1 C10 C11 117.28(15) . . ?
C1 C10 C9 117.62(14) . . ?
C11 C10 C9 125.09(15) . . ?
C20 C11 C10 119.24(15) . . ?
C20 C11 C12 117.55(14) . . ?
C10 C11 C12 123.10(15) . . ?
C11 C12 C13 110.10(14) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 109.39(15) . . ?
C14 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C19 119.39(17) . . ?
C15 C14 C13 123.33(16) . . ?
C19 C14 C13 117.20(14) . . ?
C16 C15 C14 121.03(18) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.86(17) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.16(18) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120.87(18) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 118.66(15) . . ?
C18 C19 C20 123.27(15) . . ?
C14 C19 C20 117.91(15) . . ?
C21 C20 C11 117.81(14) . . ?
C21 C20 C19 123.78(15) . . ?
C11 C20 C19 118.40(14) . . ?
N1 C21 C20 123.01(15) . . ?
N1 C21 C22 112.32(14) . . ?
C20 C21 C22 124.61(14) . . ?
N2 C22 C26 122.76(16) . . ?
N2 C22 C21 117.67(15) . . ?
C26 C22 C21 119.53(15) . . ?
N2 C23 C24 124.19(18) . . ?
N2 C23 H23 117.9 . . ?
C24 C23 H23 117.9 . . ?
C25 C24 C23 117.83(18) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C26 C25 C24 119.36(18) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C22 119.50(17) . . ?
C25 C26 H26 120.3 . . ?
C22 C26 H26 120.3 . . ?
C1 N1 C21 118.53(14) . . ?
C22 N2 C23 116.32(16) . . ?
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
C1 N1 1.331(2) . ?
C1 C10 1.404(2) . ?
C1 C2 1.502(2) . ?
C2 C3 1.512(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.498(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.389(2) . ?
C4 C9 1.401(2) . ?
C5 C6 1.373(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.481(2) . ?
C10 C11 1.405(2) . ?
C11 C20 1.404(2) . ?
C11 C12 1.513(2) . ?
C12 C13 1.518(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.496(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.386(2) . ?
C14 C19 1.405(2) . ?
C15 C16 1.375(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.489(2) . ?
C20 C21 1.401(2) . ?
C21 N1 1.3428(19) . ?
C21 C22 1.489(2) . ?
C22 N2 1.341(2) . ?
C22 C26 1.372(2) . ?
C23 N2 1.348(2) . ?
C23 C24 1.373(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
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
N1 C1 C2 C3 146.84(15) . . . . ?
C10 C1 C2 C3 -31.2(2) . . . . ?
C1 C2 C3 C4 52.5(2) . . . . ?
C2 C3 C4 C5 141.12(18) . . . . ?
C2 C3 C4 C9 -37.0(2) . . . . ?
C9 C4 C5 C6 1.6(3) . . . . ?
C3 C4 C5 C6 -176.48(19) . . . . ?
C4 C5 C6 C7 1.6(3) . . . . ?
C5 C6 C7 C8 -1.9(3) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C7 C8 C9 C4 4.0(3) . . . . ?
C7 C8 C9 C10 -179.56(16) . . . . ?
C5 C4 C9 C8 -4.3(3) . . . . ?
C3 C4 C9 C8 173.81(16) . . . . ?
C5 C4 C9 C10 179.14(16) . . . . ?
C3 C4 C9 C10 -2.7(2) . . . . ?
N1 C1 C10 C11 -5.4(2) . . . . ?
C2 C1 C10 C11 172.43(14) . . . . ?
N1 C1 C10 C9 173.72(14) . . . . ?
C2 C1 C10 C9 -8.4(2) . . . . ?
C8 C9 C10 C1 -149.48(16) . . . . ?
C4 C9 C10 C1 26.9(2) . . . . ?
C8 C9 C10 C11 29.6(2) . . . . ?
C4 C9 C10 C11 -154.04(15) . . . . ?
C1 C10 C11 C20 9.2(2) . . . . ?
C9 C10 C11 C20 -169.88(14) . . . . ?
C1 C10 C11 C12 -166.93(14) . . . . ?
C9 C10 C11 C12 14.0(2) . . . . ?
C20 C11 C12 C13 -31.5(2) . . . . ?
C10 C11 C12 C13 144.72(16) . . . . ?
C11 C12 C13 C14 58.39(18) . . . . ?
C12 C13 C14 C15 133.40(17) . . . . ?
C12 C13 C14 C19 -43.3(2) . . . . ?
C19 C14 C15 C16 0.2(3) . . . . ?
C13 C14 C15 C16 -176.47(17) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C16 C17 C18 C19 -1.3(3) . . . . ?
C17 C18 C19 C14 2.1(2) . . . . ?
C17 C18 C19 C20 177.43(16) . . . . ?
C15 C14 C19 C18 -1.6(2) . . . . ?
C13 C14 C19 C18 175.25(15) . . . . ?
C15 C14 C19 C20 -177.14(15) . . . . ?
C13 C14 C19 C20 -0.3(2) . . . . ?
C10 C11 C20 C21 -7.2(2) . . . . ?
C12 C11 C20 C21 169.12(14) . . . . ?
C10 C11 C20 C19 171.30(14) . . . . ?
C12 C11 C20 C19 -12.4(2) . . . . ?
C18 C19 C20 C21 33.3(2) . . . . ?
C14 C19 C20 C21 -151.43(16) . . . . ?
C18 C19 C20 C11 -145.18(16) . . . . ?
C14 C19 C20 C11 30.1(2) . . . . ?
C11 C20 C21 N1 1.1(2) . . . . ?
C19 C20 C21 N1 -177.31(14) . . . . ?
C11 C20 C21 C22 -175.92(14) . . . . ?
C19 C20 C21 C22 5.6(2) . . . . ?
N1 C21 C22 N2 -117.63(16) . . . . ?
C20 C21 C22 N2 59.7(2) . . . . ?
N1 C21 C22 C26 60.31(19) . . . . ?
C20 C21 C22 C26 -122.36(18) . . . . ?
N2 C23 C24 C25 -0.9(3) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C24 C25 C26 C22 1.7(2) . . . . ?
N2 C22 C26 C25 -1.3(2) . . . . ?
C21 C22 C26 C25 -179.17(14) . . . . ?
C10 C1 N1 C21 -0.6(2) . . . . ?
C2 C1 N1 C21 -178.49(14) . . . . ?
C20 C21 N1 C1 2.8(2) . . . . ?
C22 C21 N1 C1 -179.81(13) . . . . ?
C26 C22 N2 C23 -0.1(2) . . . . ?
C21 C22 N2 C23 177.73(14) . . . . ?
C24 C23 N2 C22 1.3(3) . . . . ?
