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#$Date: 2024-03-04 22:35:22 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/29/7062970.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_7062970
loop_
_publ_author_name
'Sturner, Michelle A.'
'Thomas, Isla D.'
'Owusu-Koramoah, Joshua E.'
'Reynolds, Todd M.'
'Berry, Steven M.'
'Butcher, Raymond J.'
'Bebout, Deborah C.'
_publ_section_title
;
 Aggregation behavior of group 12 complexes of a tripodal mixed
 NS(thiolato) donor ligand
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2547
_journal_page_last               2557
_journal_paper_doi               10.1039/D3NJ05532A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C28 H32 Cd2 Cl2 N6 S2, C H4 O'
_chemical_formula_sum            'C29 H36 Cd2 Cl2 N6 O S2'
_chemical_formula_weight         844.46
_chemical_name_systematic
'bis(μ2-2-(bis(2-Pyridylmethyl)amino)ethanethiolato-N,N',N",S)-di-cadmium(ii) chloride methanol solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-01 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.6100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3846(7)
_cell_length_b                   9.4379(3)
_cell_length_c                   16.6623(5)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.37
_cell_volume                     3294.08(18)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX4 (Bruker AXS, 2018)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 2022.2.2 (CCDC, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 3'
_diffrn_measurement_method       'ω and ψ'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         Imus
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42613
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.054
_diffrn_reflns_theta_min         2.367
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/Ethyl acetate'
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0193P)²+14.0489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3025
_reflns_number_total             3252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj05532a2.cif
_cod_data_source_block           mo_dcb281_0m_a
_cod_depositor_comments
'Adding full bibliography for 7062968--7062971.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062970
_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   0.748
_shelx_estimated_absorpt_t_max   0.905
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cd1 Cd 0.66741(2) 0.28013(2) 0.51494(2) 0.02379(8) Uani 1 1 d . . . . .
Cl1 Cl 0.57596(4) 0.15325(8) 0.42258(5) 0.03186(18) Uani 1 1 d . . . . .
S1 S 0.76294(4) 0.11966(9) 0.58700(5) 0.03001(18) Uani 1 1 d . . . . .
N1 N 0.71496(13) 0.4391(3) 0.63063(15) 0.0279(6) Uani 1 1 d . . . . .
N1A N 0.61671(13) 0.5077(3) 0.50371(15) 0.0272(5) Uani 1 1 d . . . . .
N1B N 0.62292(12) 0.2209(3) 0.63300(15) 0.0252(5) Uani 1 1 d . . . . .
C1 C 0.78625(17) 0.2332(4) 0.6785(2) 0.0338(7) Uani 1 1 d . . . . .
H1A H 0.759769 0.206779 0.718560 0.041 Uiso 1 1 calc R U . . .
H1B H 0.831221 0.212082 0.703959 0.041 Uiso 1 1 calc R U . . .
C2 C 0.78007(16) 0.3914(4) 0.6640(2) 0.0326(7) Uani 1 1 d . . . . .
H2A H 0.795918 0.440980 0.716488 0.039 Uiso 1 1 calc R U . . .
H2B H 0.807759 0.419245 0.625606 0.039 Uiso 1 1 calc R U . . .
C1A C 0.56046(16) 0.5341(4) 0.4543(2) 0.0322(7) Uani 1 1 d . . . . .
H1AA H 0.536419 0.456762 0.427632 0.039 Uiso 1 1 calc R U . . .
C1B C 0.59037(15) 0.1002(3) 0.6373(2) 0.0284(6) Uani 1 1 d . . . . .
H1BA H 0.578002 0.045094 0.589001 0.034 Uiso 1 1 calc R U . . .
C2A C 0.53600(18) 0.6690(4) 0.4407(2) 0.0405(8) Uani 1 1 d . . . . .
H2AA H 0.496053 0.684524 0.404859 0.049 Uiso 1 1 calc R U . . .
C2B C 0.57416(16) 0.0531(3) 0.7086(2) 0.0322(7) Uani 1 1 d . . . . .
H2BA H 0.550778 -0.032283 0.709530 0.039 Uiso 1 1 calc R U . . .
C3A C 0.5704(2) 0.7799(4) 0.4798(2) 0.0414(8) Uani 1 1 d . . . . .
H3A H 0.553975 0.873585 0.472211 0.050 Uiso 1 1 calc R U . . .
C3B C 0.59282(17) 0.1332(4) 0.7786(2) 0.0353(7) Uani 1 1 d . . . . .
H3B H 0.582396 0.103535 0.828779 0.042 Uiso 1 1 calc R U . . .
C4A C 0.62888(19) 0.7557(4) 0.5302(2) 0.0379(8) Uani 1 1 d . . . . .
H4A H 0.653676 0.832025 0.556823 0.045 Uiso 1 1 calc R U . . .
C4B C 0.62678(16) 0.2568(3) 0.77515(19) 0.0306(7) Uani 1 1 d . . . . .
H4B H 0.640025 0.313137 0.822809 0.037 Uiso 1 1 calc R U . . .
C5A C 0.65089(16) 0.6160(3) 0.54109(19) 0.0297(7) Uani 1 1 d . . . . .
C5B C 0.64125(14) 0.2975(3) 0.70078(18) 0.0261(6) Uani 1 1 d . . . . .
C6A C 0.71470(17) 0.5809(3) 0.5933(2) 0.0321(7) Uani 1 1 d . . . . .
H6AA H 0.747688 0.584530 0.559366 0.039 Uiso 1 1 calc R U . . .
H6AB H 0.725677 0.652706 0.637214 0.039 Uiso 1 1 calc R U . . .
C6B C 0.67460(16) 0.4373(3) 0.69334(18) 0.0281(7) Uani 1 1 d . . . . .
H6BA H 0.641862 0.512498 0.679987 0.034 Uiso 1 1 calc R U . . .
H6BB H 0.701671 0.460754 0.747191 0.034 Uiso 1 1 calc R U . . .
O1 O 0.5464(3) 0.6643(7) 0.6757(3) 0.0538(14) Uani 0.5 1 d . . P A -1
H1 H 0.518655 0.715333 0.646539 0.081 Uiso 0.5 1 calc . U P B -1
C3 C 0.5228(4) 0.6122(9) 0.7421(5) 0.052(2) Uani 0.5 1 d . . P A -1
H3C H 0.552735 0.634811 0.793134 0.078 Uiso 0.5 1 calc R U P A -1
H3D H 0.517609 0.509228 0.737000 0.078 Uiso 0.5 1 calc R U P A -1
H3E H 0.481332 0.656060 0.742722 0.078 Uiso 0.5 1 calc R U P A -1
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
N1A Cd1 N1B 91.43(8) . . ?
N1A Cd1 N1 68.20(9) . . ?
N1B Cd1 N1 71.09(8) . . ?
N1A Cd1 Cl1 95.42(7) . . ?
N1B Cd1 Cl1 90.16(7) . . ?
N1 Cd1 Cl1 154.09(6) . . ?
N1A Cd1 S1 148.13(7) . . ?
N1B Cd1 S1 83.80(6) . . ?
N1 Cd1 S1 80.51(6) . . ?
Cl1 Cd1 S1 116.03(3) . . ?
N1A Cd1 S1 86.21(6) . 7_656 ?
N1B Cd1 S1 165.66(7) . 7_656 ?
N1 Cd1 S1 94.96(6) . 7_656 ?
Cl1 Cd1 S1 104.13(3) . 7_656 ?
S1 Cd1 S1 90.75(2) . 7_656 ?
C1 S1 Cd1 95.65(11) . . ?
C1 S1 Cd1 103.22(11) . 7_656 ?
Cd1 S1 Cd1 89.26(2) . 7_656 ?
C2 N1 C6A 111.2(3) . . ?
C2 N1 C6B 111.9(2) . . ?
C6A N1 C6B 110.7(2) . . ?
C2 N1 Cd1 108.51(18) . . ?
C6A N1 Cd1 104.71(18) . . ?
C6B N1 Cd1 109.47(18) . . ?
C5A N1A C1A 119.0(3) . . ?
C5A N1A Cd1 116.9(2) . . ?
C1A N1A Cd1 123.5(2) . . ?
C5B N1B C1B 118.8(3) . . ?
C5B N1B Cd1 117.9(2) . . ?
C1B N1B Cd1 122.2(2) . . ?
C2 C1 S1 116.1(2) . . ?
C2 C1 H1A 108.3 . . ?
S1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
S1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
N1 C2 C1 114.2(3) . . ?
N1 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N1A C1A C2A 122.6(3) . . ?
N1A C1A H1AA 118.7 . . ?
C2A C1A H1AA 118.7 . . ?
N1B C1B C2B 122.9(3) . . ?
N1B C1B H1BA 118.6 . . ?
C2B C1B H1BA 118.6 . . ?
C3A C2A C1A 118.6(4) . . ?
C3A C2A H2AA 120.7 . . ?
C1A C2A H2AA 120.7 . . ?
C1B C2B C3B 118.2(3) . . ?
C1B C2B H2BA 120.9 . . ?
C3B C2B H2BA 120.9 . . ?
C2A C3A C4A 119.9(3) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A H3A 120.1 . . ?
C2B C3B C4B 119.5(3) . . ?
C2B C3B H3B 120.2 . . ?
C4B C3B H3B 120.2 . . ?
C3A C4A C5A 118.4(3) . . ?
C3A C4A H4A 120.8 . . ?
C5A C4A H4A 120.8 . . ?
C3B C4B C5B 118.9(3) . . ?
C3B C4B H4B 120.6 . . ?
C5B C4B H4B 120.6 . . ?
N1A C5A C4A 121.5(3) . . ?
N1A C5A C6A 116.7(3) . . ?
C4A C5A C6A 121.8(3) . . ?
N1B C5B C4B 121.7(3) . . ?
N1B C5B C6B 117.8(3) . . ?
C4B C5B C6B 120.4(3) . . ?
N1 C6A C5A 111.8(3) . . ?
N1 C6A H6AA 109.3 . . ?
C5A C6A H6AA 109.3 . . ?
N1 C6A H6AB 109.3 . . ?
C5A C6A H6AB 109.3 . . ?
H6AA C6A H6AB 107.9 . . ?
N1 C6B C5B 114.7(2) . . ?
N1 C6B H6BA 108.6 . . ?
C5B C6B H6BA 108.6 . . ?
N1 C6B H6BB 108.6 . . ?
C5B C6B H6BB 108.6 . . ?
H6BA C6B H6BB 107.6 . . ?
C3 O1 H1 109.5 . . ?
O1 C3 H3C 109.5 . . ?
O1 C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
O1 C3 H3E 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 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
Cd1 N1A 2.396(3) . ?
Cd1 N1B 2.417(2) . ?
Cd1 N1 2.493(3) . ?
Cd1 Cl1 2.5327(8) . ?
Cd1 S1 2.6309(8) . ?
Cd1 S1 2.6490(8) 7_656 ?
S1 C1 1.849(4) . ?
N1 C2 1.462(4) . ?
N1 C6A 1.475(4) . ?
N1 C6B 1.483(4) . ?
N1A C5A 1.336(4) . ?
N1A C1A 1.337(4) . ?
N1B C5B 1.332(4) . ?
N1B C1B 1.344(4) . ?
C1 C2 1.514(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1A C2A 1.378(5) . ?
C1A H1AA 0.9500 . ?
C1B C2B 1.376(4) . ?
C1B H1BA 0.9500 . ?
C2A C3A 1.367(6) . ?
C2A H2AA 0.9500 . ?
C2B C3B 1.380(5) . ?
C2B H2BA 0.9500 . ?
C3A C4A 1.378(6) . ?
C3A H3A 0.9500 . ?
C3B C4B 1.382(5) . ?
C3B H3B 0.9500 . ?
C4A C5A 1.400(5) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.390(4) . ?
C4B H4B 0.9500 . ?
C5A C6A 1.500(5) . ?
C5B C6B 1.517(4) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
O1 C3 1.395(9) . ?
O1 H1 0.8400 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1^a^ H1^a^ Cl1 0.84 2.45 3.283(6) 169.2 5_666 yes
C3^a^ H3C^a^ Cl1 0.98 2.91 3.723(9) 141.0 6_566 yes
C2 H2B Cl1 0.99 2.85 3.677(3) 142.0 7_656 yes
C1A H1AA O1^a^ 0.95 2.49 3.381(7) 157.0 5_666 yes
C1B H1BA Cl1 0.95 2.95 3.564(3) 123.8 . yes
C2A H2AA N1B 0.95 2.65 3.530(5) 154.2 5_666 yes
C6B H6BA O1^a^ 0.99 2.48 3.444(7) 163.7 . yes
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
Cd1 S1 C1 C2 -36.5(3) . . . . ?
Cd1 S1 C1 C2 54.1(3) 7_656 . . . ?
C6A N1 C2 C1 -161.6(3) . . . . ?
C6B N1 C2 C1 74.0(3) . . . . ?
Cd1 N1 C2 C1 -46.9(3) . . . . ?
S1 C1 C2 N1 61.3(3) . . . . ?
C5A N1A C1A C2A -0.4(5) . . . . ?
Cd1 N1A C1A C2A -171.4(2) . . . . ?
C5B N1B C1B C2B 1.0(4) . . . . ?
Cd1 N1B C1B C2B 168.6(2) . . . . ?
N1A C1A C2A C3A -0.6(5) . . . . ?
N1B C1B C2B C3B -0.6(5) . . . . ?
C1A C2A C3A C4A 1.4(5) . . . . ?
C1B C2B C3B C4B 0.0(5) . . . . ?
C2A C3A C4A C5A -1.3(5) . . . . ?
C2B C3B C4B C5B 0.1(5) . . . . ?
C1A N1A C5A C4A 0.5(4) . . . . ?
Cd1 N1A C5A C4A 172.1(2) . . . . ?
C1A N1A C5A C6A -177.8(3) . . . . ?
Cd1 N1A C5A C6A -6.2(3) . . . . ?
C3A C4A C5A N1A 0.3(5) . . . . ?
C3A C4A C5A C6A 178.6(3) . . . . ?
C1B N1B C5B C4B -0.9(4) . . . . ?
Cd1 N1B C5B C4B -169.0(2) . . . . ?
C1B N1B C5B C6B -176.6(3) . . . . ?
Cd1 N1B C5B C6B 15.3(3) . . . . ?
C3B C4B C5B N1B 0.4(5) . . . . ?
C3B C4B C5B C6B 175.9(3) . . . . ?
C2 N1 C6A C5A 165.8(3) . . . . ?
C6B N1 C6A C5A -69.1(3) . . . . ?
Cd1 N1 C6A C5A 48.8(3) . . . . ?
N1A C5A C6A N1 -31.2(4) . . . . ?
C4A C5A C6A N1 150.5(3) . . . . ?
C2 N1 C6B C5B -88.1(3) . . . . ?
C6A N1 C6B C5B 147.2(3) . . . . ?
Cd1 N1 C6B C5B 32.2(3) . . . . ?
N1B C5B C6B N1 -33.3(4) . . . . ?
C4B C5B C6B N1 151.0(3) . . . . ?
