#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/66/7056620.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_7056620
loop_
_publ_author_name
'Raje, Sakthi'
'Mani, Kalaikodikumaran'
'MinnathParsutkar, Mahesh'
'Angamuthu, Raja'
_publ_section_title
;
 Metal ions as external stimuli in stereoselective self-sorting of
 koneramines and thiokoneramines
;
_journal_issue                   20
_journal_name_full               'New J. Chem.'
_journal_page_first              12303
_journal_page_last               12308
_journal_paper_doi               10.1039/C7NJ01941F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C24 H27 Cd Cl2 N5 O S'
_chemical_formula_sum            'C24 H27 Cd Cl2 N5 O S'
_chemical_formula_weight         616.87
_chemical_name_common            'Cadmium Complex'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-04 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.974(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5375(12)
_cell_length_b                   14.0018(12)
_cell_length_c                   15.3625(15)
_cell_measurement_reflns_used    5290
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.33
_cell_volume                     2534.6(4)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19979
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisam
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.6313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                3218
_reflns_number_total             4501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj01941f2.cif
_cod_data_source_block           anti-[Cd(LPhSCH2CH2OH)Cl2]CH3CN
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7056620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.62934(3) 0.22249(3) 0.10477(3) 0.01509(15) Uani 1 1 d .
Cl1 Cl 0.58452(12) 0.20219(9) 0.24842(9) 0.0218(3) Uani 1 1 d .
C15 C 1.0991(4) 0.2487(4) 0.1358(4) 0.0177(12) Uani 1 1 d .
C18 C 1.2887(5) 0.2724(4) 0.0808(4) 0.0267(14) Uani 1 1 d .
H4 H 1.3510 0.2811 0.0618 0.032 Uiso 1 1 calc R
C16 C 1.0984(5) 0.2158(4) 0.0502(4) 0.0197(12) Uani 1 1 d .
H6 H 1.0351 0.1838 0.0112 0.024 Uiso 1 1 calc R
C19 C 1.2924(5) 0.3018(4) 0.1688(4) 0.0254(14) Uani 1 1 d .
H3 H 1.3584 0.3290 0.2093 0.030 Uiso 1 1 calc R
C20 C 1.1994(5) 0.2909(4) 0.1963(4) 0.0237(13) Uani 1 1 d .
H2 H 1.2027 0.3113 0.2548 0.028 Uiso 1 1 calc R
C17 C 1.1911(5) 0.2304(4) 0.0229(4) 0.0239(13) Uani 1 1 d .
H5 H 1.1874 0.2114 -0.0361 0.029 Uiso 1 1 calc R
N4 N 1.0065(4) 0.2404(3) 0.1659(3) 0.0185(10) Uani 1 1 d .
N2 N 0.8146(4) 0.2834(3) 0.1228(3) 0.0152(10) Uani 1 1 d .
C6 C 0.8922(4) 0.2135(3) 0.1057(3) 0.0146(11) Uani 1 1 d .
H7 H 0.8875 0.2173 0.0408 0.018 Uiso 1 1 calc R
C14 C 0.9979(5) 0.3029(4) 0.2407(4) 0.0206(12) Uani 1 1 d .
H10A H 1.0257 0.3666 0.2358 0.025 Uiso 1 1 calc R
H10B H 1.0404 0.2768 0.3011 0.025 Uiso 1 1 calc R
C13 C 0.8712(4) 0.3041(4) 0.2248(3) 0.0177(12) Uani 1 1 d .
H9A H 0.8519 0.2557 0.2621 0.021 Uiso 1 1 calc R
H9B H 0.8481 0.3661 0.2404 0.021 Uiso 1 1 calc R
Cl2 Cl 0.48030(11) 0.17357(9) -0.03679(9) 0.0200(3) Uani 1 1 d .
N3 N 0.6250(3) 0.3907(3) 0.1001(3) 0.0156(10) Uani 1 1 d .
N1 N 0.7578(4) 0.0967(3) 0.1271(3) 0.0158(10) Uani 1 1 d .
C12 C 0.5454(5) 0.4445(4) 0.1155(3) 0.0188(12) Uani 1 1 d .
H15 H 0.4838 0.4141 0.1242 0.023 Uiso 1 1 calc R
C4 C 0.9414(4) 0.0403(4) 0.1403(3) 0.0176(12) Uani 1 1 d .
H17 H 1.0139 0.0532 0.1396 0.021 Uiso 1 1 calc R
C5 C 0.8630(4) 0.1129(4) 0.1271(3) 0.0149(11) Uani 1 1 d .
C9 C 0.7241(5) 0.5335(4) 0.0903(4) 0.0220(13) Uani 1 1 d .
H12 H 0.7865 0.5625 0.0816 0.026 Uiso 1 1 calc R
C10 C 0.6416(4) 0.5878(4) 0.1062(4) 0.0221(13) Uani 1 1 d .
H13 H 0.6474 0.6540 0.1084 0.027 Uiso 1 1 calc R
C11 C 0.5498(4) 0.5432(4) 0.1190(3) 0.0195(12) Uani 1 1 d .
H14 H 0.4927 0.5785 0.1297 0.023 Uiso 1 1 calc R
C8 C 0.7133(4) 0.4353(4) 0.0873(3) 0.0165(12) Uani 1 1 d .
C1 C 0.7300(4) 0.0067(4) 0.1420(4) 0.0189(12) Uani 1 1 d .
H20 H 0.6570 -0.0050 0.1421 0.023 Uiso 1 1 calc R
C2 C 0.8036(4) -0.0676(4) 0.1569(3) 0.0178(12) Uani 1 1 d .
H19 H 0.7820 -0.1285 0.1684 0.021 Uiso 1 1 calc R
C3 C 0.9114(5) -0.0508(4) 0.1545(4) 0.0208(12) Uani 1 1 d .
H18 H 0.9627 -0.1008 0.1624 0.025 Uiso 1 1 calc R
C7 C 0.8011(4) 0.3732(4) 0.0678(3) 0.0169(12) Uani 1 1 d .
H21 H 0.8738 0.4072 0.0853 0.020 Uiso 1 1 calc R
S1 S 0.75116(12) 0.34740(10) -0.05633(9) 0.0218(3) Uani 1 1 d .
C21 C 0.8796(5) 0.3607(4) -0.0857(4) 0.0307(15) Uani 1 1 d .
H22A H 0.9454 0.3567 -0.0295 0.037 Uiso 1 1 calc R
H22B H 0.8840 0.3087 -0.1260 0.037 Uiso 1 1 calc R
C22 C 0.8825(5) 0.4530(5) -0.1325(5) 0.0387(17) Uani 1 1 d .
H23A H 0.8200 0.4552 -0.1910 0.046 Uiso 1 1 calc R
H23B H 0.8726 0.5051 -0.0943 0.046 Uiso 1 1 calc R
O1 O 0.9875(3) 0.4656(3) -0.1492(3) 0.0351(11) Uani 1 1 d .
H1 H 0.9931 0.4247 -0.1855 0.053 Uiso 1 1 calc R
C24 C 0.7546(6) 0.0383(5) 0.8976(4) 0.0324(15) Uani 1 1 d .
C23 C 0.6532(5) -0.0123(5) 0.8965(4) 0.0399(17) Uani 1 1 d .
H24A H 0.6017 0.0316 0.9095 0.060 Uiso 1 1 calc R
H24B H 0.6734 -0.0616 0.9427 0.060 Uiso 1 1 calc R
H24C H 0.6173 -0.0404 0.8366 0.060 Uiso 1 1 calc R
N5 N 0.8341(5) 0.0796(4) 0.8991(4) 0.0389(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'
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'
Cl Cl 0.1484 0.1585 '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
N1 Cd1 N3 140.10(14)
N1 Cd1 N2 70.05(14)
N3 Cd1 N2 70.11(14)
N1 Cd1 Cl2 101.54(11)
N3 Cd1 Cl2 104.58(10)
N2 Cd1 Cl2 128.38(11)
N1 Cd1 Cl1 97.92(11)
N3 Cd1 Cl1 97.59(10)
N2 Cd1 Cl1 116.36(10)
Cl2 Cd1 Cl1 115.23(5)
C16 C15 N4 123.3(5)
C16 C15 C20 118.6(5)
N4 C15 C20 118.1(5)
C17 C18 C19 118.6(5)
C17 C16 C15 120.3(5)
C20 C19 C18 120.8(5)
C19 C20 C15 120.0(5)
C18 C17 C16 121.6(5)
C15 N4 C6 123.9(4)
C15 N4 C14 119.9(4)
C6 N4 C14 109.2(4)
C6 N2 C7 114.5(4)
C6 N2 C13 102.1(4)
C7 N2 C13 110.3(4)
C6 N2 Cd1 114.7(3)
C7 N2 Cd1 108.4(3)
C13 N2 Cd1 106.3(3)
N4 C6 N2 106.3(4)
N4 C6 C5 111.0(4)
N2 C6 C5 110.9(4)
N4 C14 C13 103.4(4)
N2 C13 C14 105.0(4)
C12 N3 C8 117.8(4)
C12 N3 Cd1 124.7(3)
C8 N3 Cd1 117.3(3)
C5 N1 C1 118.1(4)
C5 N1 Cd1 120.2(3)
C1 N1 Cd1 121.7(3)
N3 C12 C11 123.2(5)
C3 C4 C5 119.3(5)
N1 C5 C4 121.8(5)
N1 C5 C6 117.9(4)
C4 C5 C6 120.2(5)
C10 C9 C8 119.1(5)
C9 C10 C11 119.4(5)
C10 C11 C12 118.1(5)
N3 C8 C9 122.3(5)
N3 C8 C7 117.0(4)
C9 C8 C7 120.7(5)
N1 C1 C2 123.0(5)
C1 C2 C3 118.6(5)
C4 C3 C2 119.1(5)
N2 C7 C8 108.8(4)
N2 C7 S1 110.9(3)
C8 C7 S1 107.9(4)
C21 S1 C7 102.7(3)
C22 C21 S1 112.2(4)
O1 C22 C21 111.6(5)
N5 C24 C23 178.8(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cd1 N1 2.332(4)
Cd1 N3 2.356(4)
Cd1 N2 2.400(4)
Cd1 Cl2 2.4319(13)
Cd1 Cl1 2.4727(13)
C15 C16 1.390(8)
C15 N4 1.395(7)
C15 C20 1.413(7)
C18 C17 1.376(8)
C18 C19 1.400(8)
C16 C17 1.378(8)
C19 C20 1.377(8)
N4 C6 1.464(7)
N4 C14 1.477(7)
N2 C6 1.465(6)
N2 C7 1.493(6)
N2 C13 1.511(6)
C6 C5 1.519(7)
C14 C13 1.522(7)
N3 C12 1.335(6)
N3 C8 1.343(6)
N1 C5 1.339(6)
N1 C1 1.347(6)
C12 C11 1.383(7)
C4 C3 1.368(7)
C4 C5 1.379(7)
C9 C10 1.371(7)
C9 C8 1.381(7)
C10 C11 1.381(7)
C8 C7 1.511(7)
C1 C2 1.357(7)
C2 C3 1.385(7)
C7 S1 1.828(5)
S1 C21 1.824(6)
C21 C22 1.485(8)
C22 O1 1.436(7)
C24 N5 1.146(8)
C24 C23 1.451(9)
