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#$Date: 2020-05-30 04:29:44 +0300 (Sat, 30 May 2020) $
#$Revision: 252468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240588.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_7240588
loop_
_publ_author_name
'Baruah, Jubaraj Bikash'
'Singh, Munendra Pal'
_publ_section_title
;
 Photophysical Properties of Ag, Zn, Cd having
 N-(4-Pyridylmethyl)-1,8-naphthalimide Complexes: Influences of
 π-Stacking and C-H···O Interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00555J
_journal_year                    2020
_chemical_formula_sum            'C52 H34 Ag2 N4 O10'
_chemical_formula_weight         1090.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-30 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                108.038(7)
_cell_angle_beta                 100.678(6)
_cell_angle_gamma                101.982(7)
_cell_formula_units_Z            1
_cell_length_a                   7.2353(5)
_cell_length_b                   11.8726(10)
_cell_length_c                   14.1900(10)
_cell_measurement_reflns_used    2018
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.3910
_cell_measurement_theta_min      2.8480
_cell_volume                     1092.21(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6926
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.037
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_min         2.852
_exptl_absorpt_coefficient_mu    0.965
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2794
_reflns_number_total             3813
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00555j2.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        1092.21(15)
_cod_database_code               7240588
_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.
;
loop_
_space_group_symop_operation_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_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
Ag1 Ag 0.55870(7) 0.52527(5) 0.41871(4) 0.0669(3) Uani 1 1 d . . . . .
O1 O 0.5922(5) 0.8381(4) 0.0166(4) 0.0655(12) Uani 1 1 d . . . . .
O2 O 1.1377(6) 0.7347(4) 0.1263(4) 0.0725(13) Uani 1 1 d . . . . .
O4 O 0.3090(8) 0.6046(6) 0.4160(4) 0.097(2) Uani 1 1 d . . . . .
O3 O 0.7472(6) 0.4066(4) 0.4390(3) 0.0653(12) Uani 1 1 d . . . . .
O5 O -0.3683(10) 0.9506(6) 0.3961(5) 0.133(3) Uani 1 1 d . . . . .
N1 N 0.5857(7) 0.5374(4) 0.2593(4) 0.0522(12) Uani 1 1 d . . . . .
C4 C 0.7952(10) 1.0938(6) 0.0904(5) 0.0615(17) Uani 1 1 d . . . . .
H4 H 0.6623 1.0717 0.0575 0.074 Uiso 1 1 calc R U . . .
C1 C 0.7605(8) 0.6566(5) 0.0248(4) 0.0518(14) Uani 1 1 d . . . . .
H1B H 0.8437 0.6097 -0.0051 0.062 Uiso 1 1 calc R U . . .
H1A H 0.6467 0.6439 -0.0298 0.062 Uiso 1 1 calc R U . . .
C26 C -0.3325(12) 0.9069(8) 0.4599(7) 0.096(3) Uani 1 1 d . . . . .
H26 H -0.4027 0.9169 0.5091 0.115 Uiso 1 1 calc R U . . .
C3 C 0.8815(8) 1.0037(5) 0.1011(4) 0.0467(13) Uani 1 1 d . . . . .
C8 C 1.0839(8) 1.0394(5) 0.1522(4) 0.0454(12) Uani 1 1 d . . . . .
C7 C 1.1932(10) 1.1647(6) 0.1901(5) 0.0599(16) Uani 1 1 d . . . . .
C12 C 1.3964(11) 1.1961(7) 0.2395(5) 0.075(2) Uani 1 1 d . . . . .
H12 H 1.4710 1.2783 0.2647 0.090 Uiso 1 1 calc R U . . .
C11 C 1.4839(10) 1.1084(8) 0.2508(6) 0.078(2) Uani 1 1 d . . . . .
H11 H 1.6170 1.1310 0.2836 0.093 Uiso 1 1 calc R U . . .
C10 C 1.3745(8) 0.9842(7) 0.2131(5) 0.0653(17) Uani 1 1 d . . . . .
H10 H 1.4354 0.9250 0.2217 0.078 Uiso 1 1 calc R U . . .
C9 C 1.1774(8) 0.9484(5) 0.1632(4) 0.0494(13) Uani 1 1 d . . . . .
C13 C 1.0681(7) 0.8177(5) 0.1212(4) 0.0474(13) Uani 1 1 d . . . . .
N2 N 0.8687(6) 0.7882(4) 0.0700(3) 0.0443(10) Uani 1 1 d . . . . .
C2 C 0.7671(8) 0.8741(5) 0.0599(4) 0.0450(12) Uani 1 1 d . . . . .
C6 C 1.0986(12) 1.2537(6) 0.1781(5) 0.0706(19) Uani 1 1 d . . . . .
H6 H 1.1687 1.3369 0.2043 0.085 Uiso 1 1 calc R U . . .
C5 C 0.9047(13) 1.2179(7) 0.1283(6) 0.075(2) Uani 1 1 d . . . . .
H5 H 0.8439 1.2770 0.1192 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6944(7) 0.6098(5) 0.1050(4) 0.0403(11) Uani 1 1 d . . . . .
C18 C 0.7885(8) 0.5397(5) 0.1459(5) 0.0539(15) Uani 1 1 d . . . . .
H18 H 0.8915 0.5162 0.1224 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7300(9) 0.5042(5) 0.2217(5) 0.0579(16) Uani 1 1 d . . . . .
H17 H 0.7933 0.4552 0.2476 0.069 Uiso 1 1 calc R U . . .
C16 C 0.4887(8) 0.6012(5) 0.2172(4) 0.0477(13) Uani 1 1 d . . . . .
H16 H 0.3811 0.6190 0.2392 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5411(7) 0.6420(5) 0.1422(4) 0.0473(13) Uani 1 1 d . . . . .
H15 H 0.4748 0.6903 0.1171 0.057 Uiso 1 1 calc R U . . .
C20 C 0.0843(8) 0.7034(5) 0.4800(4) 0.0485(13) Uani 1 1 d . . . . .
C21 C 0.0632(9) 0.7553(6) 0.4052(5) 0.0589(15) Uani 1 1 d . . . . .
H21 H 0.1376 0.7438 0.3580 0.071 Uiso 1 1 calc R U . . .
C22 C -0.0692(9) 0.8245(6) 0.4006(5) 0.0664(18) Uani 1 1 d . . . . .
H22 H -0.0791 0.8620 0.3520 0.080 Uiso 1 1 calc R U . . .
C23 C -0.1852(9) 0.8379(6) 0.4672(5) 0.0658(18) Uani 1 1 d . . . . .
C24 C -0.1665(9) 0.7850(6) 0.5413(5) 0.0667(18) Uani 1 1 d . . . . .
H24 H -0.2438 0.7946 0.5872 0.080 Uiso 1 1 calc R U . . .
C25 C -0.0321(9) 0.7175(6) 0.5471(5) 0.0632(17) Uani 1 1 d . . . . .
H25 H -0.0205 0.6815 0.5968 0.076 Uiso 1 1 calc R U . . .
C19 C 0.2283(8) 0.6280(6) 0.4876(5) 0.0533(14) 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'
Ag Ag -0.8971 1.1015 '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'
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
O3 Ag1 O4 161.45(19) . . ?
O3 Ag1 N1 101.25(16) . . ?
O4 Ag1 N1 92.33(17) . . ?
O3 Ag1 Ag1 82.56(11) . 2_666 ?
O4 Ag1 Ag1 81.49(12) . 2_666 ?
N1 Ag1 Ag1 166.80(14) . 2_666 ?
C19 O4 Ag1 124.0(4) . . ?
C19 O3 Ag1 123.9(4) 2_666 . ?
C16 N1 C17 118.1(5) . . ?
C16 N1 Ag1 120.7(4) . . ?
C17 N1 Ag1 119.5(4) . . ?
C3 C4 C5 120.9(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N2 C1 C14 111.4(4) . . ?
N2 C1 H1B 109.3 . . ?
C14 C1 H1B 109.3 . . ?
N2 C1 H1A 109.3 . . ?
C14 C1 H1A 109.3 . . ?
H1B C1 H1A 108.0 . . ?
O5 C26 C23 125.2(9) . . ?
O5 C26 H26 117.4 . . ?
C23 C26 H26 117.4 . . ?
C4 C3 C8 118.7(6) . . ?
C4 C3 C2 120.7(5) . . ?
C8 C3 C2 120.6(4) . . ?
C7 C8 C3 120.0(5) . . ?
C7 C8 C9 120.0(5) . . ?
C3 C8 C9 119.9(5) . . ?
C6 C7 C8 119.4(6) . . ?
C6 C7 C12 122.5(6) . . ?
C8 C7 C12 118.2(6) . . ?
C11 C12 C7 121.3(7) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 C13 119.7(5) . . ?
C8 C9 C13 120.8(5) . . ?
O2 C13 N2 118.8(5) . . ?
O2 C13 C9 124.7(5) . . ?
N2 C13 C9 116.5(4) . . ?
C2 N2 C13 125.2(5) . . ?
C2 N2 C1 118.3(4) . . ?
C13 N2 C1 116.5(4) . . ?
O1 C2 N2 119.6(5) . . ?
O1 C2 C3 123.6(5) . . ?
N2 C2 C3 116.9(5) . . ?
C5 C6 C7 119.9(6) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C18 C14 C15 118.0(5) . . ?
C18 C14 C1 121.6(5) . . ?
C15 C14 C1 120.3(5) . . ?
C14 C18 C17 119.8(5) . . ?
C14 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N1 C17 C18 122.4(5) . . ?
N1 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
N1 C16 C15 122.6(5) . . ?
N1 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C15 C14 118.9(5) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C25 C20 C21 119.2(5) . . ?
C25 C20 C19 119.4(5) . . ?
C21 C20 C19 121.4(5) . . ?
C20 C21 C22 120.0(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.5(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 C26 120.9(7) . . ?
C24 C23 C26 119.5(7) . . ?
C23 C24 C25 119.9(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 120.6(6) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
O3 C19 O4 125.8(5) 2_666 . ?
O3 C19 C20 118.3(5) 2_666 . ?
O4 C19 C20 115.9(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
Ag1 O3 2.198(4) . ?
Ag1 O4 2.204(4) . ?
Ag1 N1 2.352(5) . ?
Ag1 Ag1 2.7885(9) 2_666 ?
O1 C2 1.220(6) . ?
O2 C13 1.210(6) . ?
O4 C19 1.250(7) . ?
O3 C19 1.229(7) 2_666 ?
O5 C26 1.189(10) . ?
N1 C16 1.330(7) . ?
N1 C17 1.333(7) . ?
C4 C3 1.378(7) . ?
C4 C5 1.398(10) . ?
C4 H4 0.9300 . ?
C1 N2 1.466(7) . ?
C1 C14 1.522(7) . ?
C1 H1B 0.9700 . ?
C1 H1A 0.9700 . ?
C26 C23 1.480(9) . ?
C26 H26 0.9300 . ?
C3 C8 1.417(7) . ?
C3 C2 1.460(8) . ?
C8 C7 1.409(8) . ?
C8 C9 1.420(7) . ?
C7 C6 1.408(9) . ?
C7 C12 1.422(10) . ?
C12 C11 1.360(10) . ?
C12 H12 0.9300 . ?
C11 C10 1.399(9) . ?
C11 H11 0.9300 . ?
C10 C9 1.380(7) . ?
C10 H10 0.9300 . ?
C9 C13 1.461(8) . ?
C13 N2 1.406(6) . ?
N2 C2 1.401(6) . ?
C6 C5 1.359(10) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C14 C18 1.371(7) . ?
C14 C15 1.387(7) . ?
C18 C17 1.374(8) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C16 C15 1.380(8) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C20 C25 1.379(8) . ?
C20 C21 1.383(8) . ?
C20 C19 1.518(7) . ?
C21 C22 1.391(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(9) . ?
C24 C25 1.389(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C19 O3 1.229(7) 2_666 ?
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
C5 C4 C3 C8 0.5(8) . . . . ?
C5 C4 C3 C2 -179.0(5) . . . . ?
C4 C3 C8 C7 -0.5(7) . . . . ?
C2 C3 C8 C7 179.0(5) . . . . ?
C4 C3 C8 C9 -179.2(5) . . . . ?
C2 C3 C8 C9 0.3(7) . . . . ?
C3 C8 C7 C6 1.0(8) . . . . ?
C9 C8 C7 C6 179.7(5) . . . . ?
C3 C8 C7 C12 -179.1(5) . . . . ?
C9 C8 C7 C12 -0.4(8) . . . . ?
C6 C7 C12 C11 179.5(6) . . . . ?
C8 C7 C12 C11 -0.4(9) . . . . ?
C7 C12 C11 C10 0.3(10) . . . . ?
C12 C11 C10 C9 0.6(10) . . . . ?
C11 C10 C9 C8 -1.4(9) . . . . ?
C11 C10 C9 C13 177.7(6) . . . . ?
C7 C8 C9 C10 1.3(8) . . . . ?
C3 C8 C9 C10 180.0(5) . . . . ?
C7 C8 C9 C13 -177.8(5) . . . . ?
C3 C8 C9 C13 0.9(7) . . . . ?
C10 C9 C13 O2 -0.1(9) . . . . ?
C8 C9 C13 O2 179.0(5) . . . . ?
C10 C9 C13 N2 -179.0(5) . . . . ?
C8 C9 C13 N2 0.1(7) . . . . ?
O2 C13 N2 C2 178.6(5) . . . . ?
C9 C13 N2 C2 -2.4(7) . . . . ?
O2 C13 N2 C1 -1.0(7) . . . . ?
C9 C13 N2 C1 178.0(4) . . . . ?
C14 C1 N2 C2 -97.7(5) . . . . ?
C14 C1 N2 C13 81.9(5) . . . . ?
C13 N2 C2 O1 -177.7(5) . . . . ?
C1 N2 C2 O1 1.8(7) . . . . ?
C13 N2 C2 C3 3.6(7) . . . . ?
C1 N2 C2 C3 -176.9(4) . . . . ?
C4 C3 C2 O1 -1.5(8) . . . . ?
C8 C3 C2 O1 179.0(5) . . . . ?
C4 C3 C2 N2 177.1(5) . . . . ?
C8 C3 C2 N2 -2.4(7) . . . . ?
C8 C7 C6 C5 -1.5(9) . . . . ?
C12 C7 C6 C5 178.6(6) . . . . ?
C7 C6 C5 C4 1.5(10) . . . . ?
C3 C4 C5 C6 -1.0(9) . . . . ?
N2 C1 C14 C18 -103.7(6) . . . . ?
N2 C1 C14 C15 73.5(6) . . . . ?
C15 C14 C18 C17 -0.3(9) . . . . ?
C1 C14 C18 C17 176.9(6) . . . . ?
C16 N1 C17 C18 3.9(10) . . . . ?
Ag1 N1 C17 C18 -161.6(5) . . . . ?
C14 C18 C17 N1 -1.3(10) . . . . ?
C17 N1 C16 C15 -5.1(9) . . . . ?
Ag1 N1 C16 C15 160.2(4) . . . . ?
N1 C16 C15 C14 3.6(9) . . . . ?
C18 C14 C15 C16 -0.8(8) . . . . ?
C1 C14 C15 C16 -178.0(5) . . . . ?
C25 C20 C21 C22 2.3(10) . . . . ?
C19 C20 C21 C22 -179.6(6) . . . . ?
C20 C21 C22 C23 -2.6(10) . . . . ?
C21 C22 C23 C24 1.8(11) . . . . ?
C21 C22 C23 C26 -177.3(7) . . . . ?
O5 C26 C23 C22 3.2(14) . . . . ?
O5 C26 C23 C24 -175.9(9) . . . . ?
C22 C23 C24 C25 -0.7(11) . . . . ?
C26 C23 C24 C25 178.4(7) . . . . ?
C21 C20 C25 C24 -1.3(10) . . . . ?
C19 C20 C25 C24 -179.4(6) . . . . ?
C23 C24 C25 C20 0.5(11) . . . . ?
Ag1 O4 C19 O3 -12.3(10) . . . 2_666 ?
Ag1 O4 C19 C20 169.2(4) . . . . ?
C25 C20 C19 O3 -8.2(9) . . . 2_666 ?
C21 C20 C19 O3 173.8(6) . . . 2_666 ?
C25 C20 C19 O4 170.4(6) . . . . ?
C21 C20 C19 O4 -7.6(9) . . . . ?
