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#$Date: 2025-04-05 05:41:30 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/99/7249983.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_7249983
loop_
_publ_author_name
'Baig, K. Mohamed Yusuf'
'Kole, Goutam Kumar'
_publ_section_title
;
 Cd(ii) complexes of 9-anthracenyl-4′-benzoate and 4-pyridyl vinyl
 arenes: effect of steric hindrance on the solid-state photoreactivity
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1657
_journal_page_last               1667
_journal_paper_doi               10.1039/D4CE01221F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C70 H56 Cd N2 O7'
_chemical_formula_weight         1149.56
_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   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-26 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                106.655(2)
_cell_angle_beta                 92.239(2)
_cell_angle_gamma                103.923(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2804(5)
_cell_length_b                   13.7782(10)
_cell_length_c                   15.2825(11)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.43
_cell_volume                     1415.88(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest with Photo II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38719
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.426
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.299
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5533
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0842
_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)+(0.1830P)²+2.5394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.2528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5341
_reflns_number_total             5533
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01221f4.cif
_cod_data_source_block           YB103-C
_cod_depositor_comments
'Adding full bibliography for 7249982--7249986.cif.'
_cod_database_code               7249983
_shelx_shelxl_version_number     2018/3
_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   0.890
_shelx_estimated_absorpt_t_max   0.957
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
Cd1 Cd 0.000000 0.000000 0.000000 0.0363(2) Uani 1 2 d S . P . .
O5 O 0.500000 0.500000 0.000000 0.340(19) Uani 1 2 d S U P . .
N1 N -0.0697(8) -0.0454(4) 0.1329(3) 0.0475(11) Uani 1 1 d . . . . .
O1 O 0.2158(6) 0.1479(3) 0.0827(3) 0.0523(10) Uani 1 1 d . . . . .
C1 C 0.1942(8) 0.2395(5) 0.1194(4) 0.0431(12) Uani 1 1 d . . . . .
C2 C 0.3698(8) 0.3241(4) 0.1681(4) 0.0413(12) Uani 1 1 d . . . . .
O2 O 0.0400(7) 0.2610(4) 0.1178(5) 0.081(2) Uani 1 1 d . . . . .
C3 C 0.5479(8) 0.3021(4) 0.1654(4) 0.0433(12) Uani 1 1 d . . . . .
H3 H 0.557417 0.235470 0.133030 0.052 Uiso 1 1 calc R U . . .
O3 O 0.2315(7) -0.0946(5) -0.0256(4) 0.0572(12) Uani 1 1 d . . . . .
H3B H 0.179(11) -0.152(7) -0.059(6) 0.06(2) Uiso 1 1 d . . . . .
C4 C 0.7089(8) 0.3791(4) 0.2106(4) 0.0433(12) Uani 1 1 d . . . . .
H4 H 0.826811 0.364089 0.207733 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6981(8) 0.4792(4) 0.2606(4) 0.0428(12) Uani 1 1 d . . . . .
C7 C 0.3580(9) 0.4238(5) 0.2168(5) 0.0492(14) Uani 1 1 d . . . . .
H7 H 0.240168 0.438978 0.218757 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5208(9) 0.5012(5) 0.2628(5) 0.0533(15) Uani 1 1 d . . . . .
H6 H 0.511456 0.567864 0.295114 0.064 Uiso 1 1 calc R U . . .
C8 C 0.8732(8) 0.5616(4) 0.3111(5) 0.0474(14) Uani 1 1 d . . . . .
C9 C 1.0105(9) 0.6061(5) 0.2612(6) 0.0551(16) Uani 1 1 d . . . . .
C10 C 0.9869(11) 0.5789(6) 0.1631(6) 0.0660(19) Uani 1 1 d . . . . .
H10 H 0.875706 0.531252 0.129950 0.079 Uiso 1 1 calc R U . . .
C11 C 1.1260(14) 0.6223(8) 0.1176(8) 0.086(3) Uani 1 1 d . . . . .
H11 H 1.109525 0.604130 0.053745 0.103 Uiso 1 1 calc R U . . .
C13 C 1.3209(11) 0.7247(6) 0.2591(9) 0.080(3) Uani 1 1 d . . . . .
H13 H 1.432227 0.774097 0.290269 0.096 Uiso 1 1 calc R U . . .
C14 C 1.1815(10) 0.6824(5) 0.3095(7) 0.067(2) Uani 1 1 d . . . . .
C15 C 1.2053(11) 0.7122(6) 0.4054(7) 0.072(2) Uani 1 1 d . . . . .
H15 H 1.315004 0.762696 0.437097 0.087 Uiso 1 1 calc R U . . .
C16 C 1.0728(11) 0.6697(6) 0.4544(6) 0.067(2) Uani 1 1 d . . . . .
C17 C 1.0977(14) 0.6994(8) 0.5534(7) 0.084(3) Uani 1 1 d . . . . .
H17 H 1.204921 0.751763 0.585307 0.101 Uiso 1 1 calc R U . . .
C18 C 0.9706(16) 0.6538(8) 0.6017(7) 0.084(3) Uani 1 1 d . . . . .
H18 H 0.991060 0.675060 0.665547 0.101 Uiso 1 1 calc R U . . .
C19 C 0.8065(14) 0.5739(7) 0.5547(6) 0.072(2) Uani 1 1 d . . . . .
H19 H 0.720164 0.541415 0.587514 0.086 Uiso 1 1 calc R U . . .
C20 C 0.7754(11) 0.5445(6) 0.4604(5) 0.0583(16) Uani 1 1 d . . . . .
H20 H 0.666877 0.491954 0.430508 0.070 Uiso 1 1 calc R U . . .
C21 C 0.9027(9) 0.5913(5) 0.4066(5) 0.0529(15) Uani 1 1 d . . . . .
C22 C -0.0754(10) 0.0294(5) 0.2110(5) 0.0519(14) Uani 1 1 d . . . . .
H22 H -0.050262 0.098619 0.210242 0.062 Uiso 1 1 calc R U . . .
C23 C -0.1169(10) 0.0085(5) 0.2924(5) 0.0526(14) Uani 1 1 d . . . . .
H23 H -0.121731 0.062921 0.344182 0.063 Uiso 1 1 calc R U . . .
C24 C -0.1514(8) -0.0939(5) 0.2970(4) 0.0457(13) Uani 1 1 d . . . . .
C25 C -0.1433(10) -0.1706(5) 0.2156(5) 0.0555(15) Uani 1 1 d . . . . .
H25 H -0.165347 -0.240316 0.214355 0.067 Uiso 1 1 calc R U . . .
C26 C -0.1028(11) -0.1433(5) 0.1369(5) 0.0558(15) Uani 1 1 d . . . . .
H26 H -0.098372 -0.196183 0.083769 0.067 Uiso 1 1 calc R U . . .
C27 C -0.1971(9) -0.1231(5) 0.3797(5) 0.0502(14) Uani 1 1 d . . . . .
H27 H -0.197083 -0.190622 0.379502 0.060 Uiso 1 1 calc R U . . .
C28 C -0.2384(9) -0.0600(5) 0.4547(4) 0.0489(13) Uani 1 1 d . . . . .
H28 H -0.230565 0.008097 0.453809 0.059 Uiso 1 1 calc R U . . .
C29 C -0.2949(8) -0.0829(5) 0.5389(4) 0.0457(13) Uani 1 1 d . . . . .
C30 C -0.3358(10) -0.0029(6) 0.6085(5) 0.0561(15) Uani 1 1 d . . . . .
H30 H -0.323786 0.062674 0.600429 0.067 Uiso 1 1 calc R U . . .
C31 C -0.3940(11) -0.0195(7) 0.6892(5) 0.0625(17) Uani 1 1 d . . . . .
H31 H -0.422597 0.034516 0.734443 0.075 Uiso 1 1 calc R U . . .
C32 C -0.4100(11) -0.1153(7) 0.7031(5) 0.0619(17) Uani 1 1 d . . . . .
H32 H -0.446954 -0.125847 0.757962 0.074 Uiso 1 1 calc R U . . .
C33 C -0.3702(11) -0.1965(6) 0.6344(5) 0.0614(17) Uani 1 1 d . . . . .
H33 H -0.381885 -0.261747 0.642913 0.074 Uiso 1 1 calc R U . . .
C34 C -0.3130(10) -0.1795(6) 0.5529(5) 0.0540(15) Uani 1 1 d . . . . .
H34 H -0.286502 -0.233827 0.507279 0.065 Uiso 1 1 calc R U . . .
C35 C 0.3605(13) -0.0969(9) 0.0449(6) 0.077(2) Uani 1 1 d . . . . .
H35A H 0.330186 -0.059871 0.103606 0.116 Uiso 1 1 calc R U . . .
H35B H 0.488051 -0.064041 0.036763 0.116 Uiso 1 1 calc R U . . .
H35C H 0.350956 -0.168476 0.042207 0.116 Uiso 1 1 calc R U . . .
C12 C 1.2949(14) 0.6949(8) 0.1679(10) 0.089(3) Uani 1 1 d . . . . .
H12 H 1.390268 0.722432 0.136224 0.107 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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O1 180.0 . 2 ?
O1 Cd1 N1 89.17(18) . 2 ?
O1 Cd1 N1 90.83(18) 2 2 ?
O1 Cd1 N1 90.83(18) . . ?
O1 Cd1 N1 89.16(18) 2 . ?
N1 Cd1 N1 180.0 2 . ?
O1 Cd1 O3 87.89(17) . 2 ?
O1 Cd1 O3 92.11(17) 2 2 ?
N1 Cd1 O3 92.03(19) 2 2 ?
N1 Cd1 O3 87.97(19) . 2 ?
O1 Cd1 O3 92.11(17) . . ?
O1 Cd1 O3 87.89(17) 2 . ?
N1 Cd1 O3 87.97(19) 2 . ?
N1 Cd1 O3 92.03(19) . . ?
O3 Cd1 O3 180.0 2 . ?
C26 N1 C22 116.8(5) . . ?
C26 N1 Cd1 123.3(4) . . ?
C22 N1 Cd1 119.9(4) . . ?
C1 O1 Cd1 129.4(4) . . ?
O2 C1 O1 123.9(6) . . ?
O2 C1 C2 119.3(5) . . ?
O1 C1 C2 116.8(5) . . ?
C7 C2 C3 119.3(5) . . ?
C7 C2 C1 120.9(5) . . ?
C3 C2 C1 119.8(5) . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C35 O3 Cd1 123.9(5) . . ?
C35 O3 H3B 112(6) . . ?
Cd1 O3 H3B 107(6) . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 C8 120.7(5) . . ?
C6 C5 C8 120.4(5) . . ?
C2 C7 C6 120.5(5) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C6 C5 120.2(6) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C21 C8 C9 120.5(6) . . ?
C21 C8 C5 119.9(6) . . ?
C9 C8 C5 119.6(6) . . ?
C8 C9 C10 122.8(6) . . ?
C8 C9 C14 119.6(7) . . ?
C10 C9 C14 117.6(7) . . ?
C11 C10 C9 120.7(8) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.7(11) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C12 C13 C14 120.8(8) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 122.0(8) . . ?
C15 C14 C9 118.6(8) . . ?
C13 C14 C9 119.4(9) . . ?
C16 C15 C14 122.2(7) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C21 119.7(8) . . ?
C15 C16 C17 122.4(8) . . ?
C21 C16 C17 117.9(9) . . ?
C18 C17 C16 122.4(8) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 119.9(9) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.7(10) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 122.7(8) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C8 C21 C20 123.1(6) . . ?
C8 C21 C16 119.4(7) . . ?
C20 C21 C16 117.5(7) . . ?
N1 C22 C23 123.2(6) . . ?
N1 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 120.2(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 115.9(6) . . ?
C23 C24 C27 123.9(6) . . ?
C25 C24 C27 120.2(6) . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
N1 C26 C25 123.6(6) . . ?
N1 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C28 C27 C24 124.3(6) . . ?
C28 C27 H27 117.8 . . ?
C24 C27 H27 117.8 . . ?
C27 C28 C29 128.6(6) . . ?
C27 C28 H28 115.7 . . ?
C29 C28 H28 115.7 . . ?
C34 C29 C30 118.3(6) . . ?
C34 C29 C28 123.9(6) . . ?
C30 C29 C28 117.8(6) . . ?
C31 C30 C29 121.0(7) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 120.4(7) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.5(6) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C29 C34 C33 120.9(7) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C13 C12 C11 121.7(9) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
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
Cd1 O1 2.246(4) . ?
Cd1 O1 2.246(4) 2 ?
Cd1 N1 2.330(5) 2 ?
Cd1 N1 2.330(5) . ?
Cd1 O3 2.347(5) 2 ?
Cd1 O3 2.347(5) . ?
N1 C26 1.332(9) . ?
N1 C22 1.345(8) . ?
O1 C1 1.277(7) . ?
C1 O2 1.229(8) . ?
C1 C2 1.503(7) . ?
C2 C7 1.387(8) . ?
C2 C3 1.401(8) . ?
C3 C4 1.376(8) . ?
C3 H3 0.9300 . ?
O3 C35 1.415(9) . ?
O3 H3B 0.81(9) . ?
C4 C5 1.395(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(8) . ?
C5 C8 1.495(7) . ?
C7 C6 1.390(9) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C8 C21 1.391(10) . ?
C8 C9 1.411(10) . ?
C9 C10 1.430(12) . ?
C9 C14 1.433(10) . ?
C10 C11 1.368(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.413(16) . ?
C11 H11 0.9300 . ?
C13 C12 1.328(16) . ?
C13 C14 1.412(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(14) . ?
C15 C16 1.367(14) . ?
C15 H15 0.9300 . ?
C16 C21 1.438(9) . ?
C16 C17 1.442(14) . ?
C17 C18 1.354(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.415(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.423(11) . ?
C20 H20 0.9300 . ?
C22 C23 1.383(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(9) . ?
C24 C27 1.459(9) . ?
C25 C26 1.382(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.319(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.462(9) . ?
C28 H28 0.9300 . ?
C29 C34 1.384(10) . ?
C29 C30 1.395(10) . ?
C30 C31 1.382(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.395(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.392(10) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C12 H12 0.9300 . ?
