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#$Date: 2021-06-05 22:20:36 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060586.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_7060586
loop_
_publ_author_name
'Kordestani, Nazanin'
'Amiri Rudbari, Hadi'
'Correia, Isabel'
'Valente, Andreia'
'Côrte-Real, Leonor'
'Islam, Mohammad Khairul'
'Micale, Nicola'
'Braun, Jason D.'
'Herbert, David E.'
'Tumanov, Nikolay'
'Wouters, Johan'
'Enamullah, Mohammed'
_publ_section_title
;
 Heteroleptic enantiopure Pd(ii)-complexes derived from
 halogen-substituted Schiff bases and 2-picolylamine: synthesis,
 experimental and computational characterization and investigation of the
 influence of chirality and halogen atoms on the anticancer activity
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9163
_journal_page_last               9180
_journal_paper_doi               10.1039/D1NJ01491A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C18 H10 Cd N3 O6'
_chemical_formula_weight         476.69
_space_group_crystal_system      orthorhombic
_space_group_IT_number           67
_space_group_name_Hall           '-C 2a 2'
_space_group_name_H-M_alt        'C m m a'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc24sbx6
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-11 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7629(2)
_cell_length_b                   20.5483(5)
_cell_length_c                   14.1909(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.0
_cell_volume                     1972.05(9)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14877
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.986
_diffrn_reflns_theta_min         1.982
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0336
_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)+(0.0677P)²+3.5760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1184
_reflns_number_total             1204
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01491a2.cif
_cod_data_source_block           DG2
_cod_depositor_comments
'Adding full bibliography for 7060575--7060596.cif.'
_cod_original_sg_symbol_Hall     '-C 2b 2'
_cod_database_code               7060586
_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.
;
_exptl_absorpt_special_details
;
 ?
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -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 0.250000 -0.30613(2) 0.02261(17) Uani 1 4 d S T P . .
O1 O 0.000000 0.19698(18) -0.1592(2) 0.0458(8) Uani 1 2 d S T P . .
O2 O -0.1620(4) 0.250000 0.3356(2) 0.0424(8) Uani 1 2 d S T P . .
O3 O 0.000000 0.1201(4) 0.2572(5) 0.090(4) Uani 0.5 2 d S T P . .
N1 N 0.000000 0.15378(15) -0.3869(2) 0.0301(7) Uani 1 2 d S T P . .
C1 C 0.000000 0.0983(2) -0.3378(3) 0.0431(11) Uani 1 2 d S T P . .
H1 H 0.000000 0.100675 -0.272403 0.052 Uiso 1 2 calc R U P . .
C2 C 0.000000 0.0378(2) -0.3794(3) 0.0407(10) Uani 1 2 d S T P . .
H2 H 0.000000 0.000523 -0.342159 0.049 Uiso 1 2 calc R U P . .
C3 C 0.000000 0.03233(17) -0.4762(3) 0.0272(8) Uani 1 2 d S T P . .
C4 C 0.000000 0.0906(2) -0.5273(3) 0.0359(9) Uani 1 2 d S T P . .
H4 H 0.000000 0.089683 -0.592819 0.043 Uiso 1 2 calc R U P . .
C5 C 0.000000 0.1489(2) -0.4808(3) 0.0359(9) Uani 1 2 d S T P . .
H5 H 0.000000 0.186922 -0.516250 0.043 Uiso 1 2 calc R U P . .
C6 C 0.000000 0.250000 -0.1169(4) 0.0327(12) Uani 1 4 d S T P . .
C7 C 0.000000 0.250000 -0.0106(4) 0.0289(11) Uani 1 4 d S T P . .
C8 C 0.000000 0.1926(2) 0.0387(3) 0.0438(11) Uani 1 2 d S T P . .
H8 H 0.000000 0.153142 0.006467 0.053 Uiso 1 2 calc R U P . .
C9 C 0.000000 0.1931(2) 0.1365(3) 0.0449(11) Uani 1 2 d S T P . .
C10 C 0.000000 0.250000 0.1879(3) 0.0312(13) Uani 1 4 d S T P . .
C11 C 0.000000 0.250000 0.2944(4) 0.0289(12) Uani 1 4 d S T P . .
O4 O -0.139(2) 0.0814(8) 0.1346(11) 0.084(4) Uiso 0.25 1 d . . P . .
N2 N 0.000000 0.1278(8) 0.1785(10) 0.075(4) Uiso 0.5 2 d S . P . .
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'
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_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.cgd.0c00880 2020
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 Cd1 N1 119.78(18) 2 . ?
N1 Cd1 O2 84.82(4) 2 13_455 ?
N1 Cd1 O2 84.82(4) . 13_455 ?
N1 Cd1 O2 84.82(4) 2 14 ?
N1 Cd1 O2 84.82(4) . 14 ?
O2 Cd1 O2 159.28(15) 13_455 14 ?
N1 Cd1 O1 147.70(12) 2 . ?
N1 Cd1 O1 92.52(12) . . ?
O2 Cd1 O1 99.17(7) 13_455 . ?
O2 Cd1 O1 99.17(7) 14 . ?
N1 Cd1 O1 92.52(12) 2 2 ?
N1 Cd1 O1 147.70(12) . 2 ?
O2 Cd1 O1 99.17(7) 13_455 2 ?
O2 Cd1 O1 99.17(7) 14 2 ?
O1 Cd1 O1 55.18(17) . 2 ?
N1 Cd1 C6 120.11(9) 2 . ?
N1 Cd1 C6 120.11(9) . . ?
O2 Cd1 C6 100.36(7) 13_455 . ?
O2 Cd1 C6 100.36(7) 14 . ?
O1 Cd1 C6 27.59(9) . . ?
O1 Cd1 C6 27.59(9) 2 . ?
C6 O1 Cd1 91.3(3) . . ?
C11 O2 Cd1 141.6(3) . 13_455 ?
C1 N1 C5 117.1(3) . . ?
C1 N1 Cd1 118.5(3) . . ?
C5 N1 Cd1 124.5(3) . . ?
N1 C1 C2 123.2(4) . . ?
C1 C2 C3 120.0(4) . . ?
C2 C3 C4 116.6(3) . . ?
C2 C3 C3 121.6(4) . 9_554 ?
C4 C3 C3 121.8(4) . 9_554 ?
C5 C4 C3 119.9(4) . . ?
N1 C5 C4 123.2(4) . . ?
O1 C6 O1 122.3(5) 2 . ?
O1 C6 C7 118.8(3) 2 . ?
O1 C6 C7 118.8(3) . . ?
O1 C6 Cd1 61.2(3) 2 . ?
O1 C6 Cd1 61.2(3) . . ?
C7 C6 Cd1 180.0 . . ?
C8 C7 C8 118.7(5) 2 . ?
C8 C7 C6 120.6(3) 2 . ?
C8 C7 C6 120.6(3) . . ?
C7 C8 C9 120.2(4) . . ?
C10 C9 C8 122.4(4) . . ?
C10 C9 N2 124.1(7) . . ?
C8 C9 N2 113.5(7) . . ?
C9 C10 C9 116.1(5) . 2 ?
C9 C10 C11 121.9(3) . . ?
C9 C10 C11 122.0(3) 2 . ?
O2 C11 O2 123.8(5) . 2 ?
O2 C11 C10 118.1(3) . . ?
O2 C11 C10 118.1(3) 2 . ?
O3 N2 C9 122.0(13) . . ?
O3 N2 O4 109.0(11) . . ?
C9 N2 O4 114.8(10) . . ?
O3 N2 O4 109.0(11) . 11 ?
C9 N2 O4 114.8(10) . 11 ?
O4 N2 O4 79.2(15) . 11 ?
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 N1 2.286(3) 2 ?
Cd1 N1 2.286(3) . ?
Cd1 O2 2.324(3) 13_455 ?
Cd1 O2 2.324(3) 14 ?
Cd1 O1 2.352(3) . ?
Cd1 O1 2.352(3) 2 ?
Cd1 C6 2.685(5) . ?
O1 C6 1.244(4) . ?
O2 C11 1.242(4) . ?
O3 N2 1.129(14) . ?
N1 C1 1.336(6) . ?
N1 C5 1.336(6) . ?
C1 C2 1.376(6) . ?
C2 C3 1.378(6) . ?
C3 C4 1.400(6) . ?
C3 C3 1.491(7) 9_554 ?
C4 C5 1.367(6) . ?
C6 C7 1.509(7) . ?
C7 C8 1.372(5) 2 ?
C7 C8 1.372(5) . ?
C8 C9 1.388(6) . ?
C9 C10 1.378(6) . ?
C9 N2 1.468(16) . ?
C10 C11 1.512(7) . ?
O4 N2 1.479(18) . ?
