#------------------------------------------------------------------------------
#$Date: 2020-12-09 04:32:55 +0100 (Wed 09 de Dec de 2020) $
#$Revision: 259709 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/59/7705923.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_7705923
loop_
_publ_author_name
'Zehra, Siffeen'
'Gómez-Ruiz, Santiago'
'Siddique, Hifzur R.'
'Tabassum, Sartaj'
'Arjmand, Farukh'
_publ_section_title
;
 Water soluble ionic Co(II), Cu(II) and Zn(II) diimine-glycinate complexes
 targeted to tRNA: structural description, in vitro comparative
 binding, cleavage and cytotoxic studies towards chemoresistant prostate
 cancer cells.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16830
_journal_page_last               16848
_journal_paper_doi               10.1039/d0dt02657c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C32 H28 Co N4 O12'
_chemical_formula_weight         719.51
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.143(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.6329(15)
_cell_length_b                   12.9695(4)
_cell_length_c                   7.2447(3)
_cell_measurement_reflns_used    24938
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.5
_cell_volume                     3058.2(2)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            41234
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.728
_diffrn_reflns_theta_min         2.448
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0706 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.9433.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3955
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0391P)²+2.6025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3623
_reflns_number_total             3955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02657c2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7705923
_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.
;
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
Co1 Co 0.500000 0.20345(2) 0.750000 0.01309(7) Uani 1 2 d S T P . .
O1 O 0.39211(3) 0.15906(8) 0.00531(13) 0.0254(2) Uani 1 1 d . . . . .
O2 O 0.44131(2) 0.10047(7) 0.20915(12) 0.01872(17) Uani 1 1 d . . . . .
O3 O 0.32818(3) 0.28625(8) 0.37249(15) 0.0314(2) Uani 1 1 d . . . . .
O4 O 0.31428(3) -0.03535(8) 0.11950(15) 0.0304(2) Uani 1 1 d . . . . .
O5 O 0.49760(3) 0.17267(7) 0.47571(12) 0.01944(17) Uani 1 1 d D . . . .
H5OA H 0.4750(5) 0.1465(15) 0.414(3) 0.045(6) Uiso 1 1 d D . . . .
H5OB H 0.5202(5) 0.1451(16) 0.418(3) 0.051(6) Uiso 1 1 d D . . . .
O6 O 0.44469(3) 0.11105(7) 0.73944(13) 0.01920(18) Uani 1 1 d D . . . .
H6OA H 0.4473(7) 0.0414(12) 0.735(3) 0.054(6) Uiso 1 1 d D . . . .
H6OB H 0.4278(6) 0.1255(15) 0.831(3) 0.047(6) Uiso 1 1 d D . . . .
N1 N 0.45864(3) 0.33328(8) 0.71198(14) 0.01570(19) Uani 1 1 d . . . . .
N2 N 0.33152(3) 0.12276(8) 0.24941(14) 0.0180(2) Uani 1 1 d . . . . .
C1 C 0.47802(3) 0.42597(8) 0.72770(14) 0.0131(2) Uani 1 1 d . . . . .
C2 C 0.45719(4) 0.52055(9) 0.70384(16) 0.0158(2) Uani 1 1 d . . . . .
C3 C 0.41448(4) 0.51720(10) 0.65625(17) 0.0201(2) Uani 1 1 d . . . . .
H3 H 0.399218 0.579295 0.639639 0.024 Uiso 1 1 calc R U . . .
C4 C 0.39523(4) 0.42365(10) 0.63422(18) 0.0218(2) Uani 1 1 d . . . . .
H4 H 0.366682 0.420047 0.598414 0.026 Uiso 1 1 calc R U . . .
C5 C 0.41836(4) 0.33319(9) 0.66539(18) 0.0201(2) Uani 1 1 d . . . . .
H5 H 0.404614 0.268730 0.652660 0.024 Uiso 1 1 calc R U . . .
C6 C 0.47947(4) 0.61509(9) 0.72754(18) 0.0210(2) Uani 1 1 d . . . . .
H6 H 0.465309 0.678818 0.711575 0.025 Uiso 1 1 calc R U . . .
C7 C 0.40405(3) 0.12349(8) 0.15782(16) 0.0152(2) Uani 1 1 d . . . . .
C8 C 0.37400(4) 0.10004(11) 0.30385(18) 0.0226(3) Uani 1 1 d . . . . .
H8A H 0.376290 0.026032 0.336427 0.027 Uiso 1 1 calc R U . . .
H8B H 0.382272 0.140144 0.416708 0.027 Uiso 1 1 calc R U . . .
C9 C 0.31153(4) 0.21277(10) 0.29723(17) 0.0192(2) Uani 1 1 d . . . . .
C10 C 0.26725(4) 0.19649(10) 0.23669(16) 0.0186(2) Uani 1 1 d . . . . .
C11 C 0.23389(4) 0.26086(12) 0.24823(19) 0.0267(3) Uani 1 1 d . . . . .
H11 H 0.236726 0.327239 0.303119 0.032 Uiso 1 1 calc R U . . .
C12 C 0.19578(4) 0.22450(14) 0.1760(2) 0.0343(3) Uani 1 1 d . . . . .
H12 H 0.172192 0.267097 0.180601 0.041 Uiso 1 1 calc R U . . .
C13 C 0.19183(4) 0.12736(15) 0.0977(2) 0.0352(4) Uani 1 1 d . . . . .
H13 H 0.165525 0.104739 0.049325 0.042 Uiso 1 1 calc R U . . .
C14 C 0.22553(4) 0.06175(12) 0.08795(19) 0.0283(3) Uani 1 1 d . . . . .
H14 H 0.222749 -0.005160 0.035145 0.034 Uiso 1 1 calc R U . . .
C15 C 0.26319(3) 0.09895(10) 0.15901(17) 0.0190(2) Uani 1 1 d . . . . .
C16 C 0.30454(4) 0.04990(10) 0.16864(17) 0.0191(2) 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
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O5 Co1 O5 157.24(6) 2_656 . ?
O5 Co1 N1 104.96(4) 2_656 . ?
O5 Co1 N1 92.81(4) . . ?
O5 Co1 N1 92.81(4) 2_656 2_656 ?
O5 Co1 N1 104.96(4) . 2_656 ?
N1 Co1 N1 77.76(5) . 2_656 ?
O5 Co1 O6 84.17(3) 2_656 . ?
O5 Co1 O6 83.28(3) . . ?
N1 Co1 O6 85.15(4) . . ?
N1 Co1 O6 161.27(4) 2_656 . ?
O5 Co1 O6 83.28(3) 2_656 2_656 ?
O5 Co1 O6 84.17(3) . 2_656 ?
N1 Co1 O6 161.27(4) . 2_656 ?
N1 Co1 O6 85.15(4) 2_656 2_656 ?
O6 Co1 O6 112.72(5) . 2_656 ?
Co1 O5 H5OA 122.2(13) . . ?
Co1 O5 H5OB 122.1(13) . . ?
H5OA O5 H5OB 106.1(15) . . ?
Co1 O6 H6OA 118.2(14) . . ?
Co1 O6 H6OB 113.9(13) . . ?
H6OA O6 H6OB 106.9(16) . . ?
C5 N1 C1 117.79(10) . . ?
C5 N1 Co1 128.77(8) . . ?
C1 N1 Co1 113.30(7) . . ?
C16 N2 C9 112.35(10) . . ?
C16 N2 C8 122.82(11) . . ?
C9 N2 C8 124.10(11) . . ?
N1 C1 C2 122.90(10) . . ?
N1 C1 C1 117.79(6) . 2_656 ?
C2 C1 C1 119.31(6) . 2_656 ?
C1 C2 C3 117.56(10) . . ?
C1 C2 C6 119.74(10) . . ?
C3 C2 C6 122.70(11) . . ?
C4 C3 C2 119.46(11) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.98(11) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.26(11) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C6 C6 C2 120.94(7) 2_656 . ?
C6 C6 H6 119.5 2_656 . ?
C2 C6 H6 119.5 . . ?
O1 C7 O2 125.37(11) . . ?
O1 C7 C8 121.23(10) . . ?
O2 C7 C8 113.38(10) . . ?
N2 C8 C7 115.01(10) . . ?
N2 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
N2 C8 H8B 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
O3 C9 N2 124.76(12) . . ?
O3 C9 C10 129.65(12) . . ?
N2 C9 C10 105.59(10) . . ?
C11 C10 C15 121.59(12) . . ?
C11 C10 C9 130.35(12) . . ?
C15 C10 C9 108.07(10) . . ?
C10 C11 C12 117.29(14) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
C13 C12 C11 121.01(13) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 121.70(13) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 116.73(14) . . ?
C15 C14 H14 121.6 . . ?
C13 C14 H14 121.6 . . ?
C14 C15 C10 121.68(12) . . ?
C14 C15 C16 130.21(12) . . ?
C10 C15 C16 108.11(10) . . ?
O4 C16 N2 124.90(12) . . ?
O4 C16 C15 129.23(12) . . ?
N2 C16 C15 105.86(10) . . ?
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
Co1 O5 2.0228(9) 2_656 ?
Co1 O5 2.0228(9) . ?
Co1 N1 2.1631(10) . ?
Co1 N1 2.1632(10) 2_656 ?
Co1 O6 2.1634(8) . ?
Co1 O6 2.1634(8) 2_656 ?
O1 C7 1.2342(15) . ?
O2 C7 1.2809(13) . ?
O3 C9 1.2073(16) . ?
O4 C16 1.2111(16) . ?
O5 H5OA 0.900(14) . ?
O5 H5OB 0.941(14) . ?
O6 H6OA 0.908(15) . ?
O6 H6OB 0.912(14) . ?
N1 C5 1.3335(15) . ?
N1 C1 1.3592(14) . ?
N2 C16 1.3914(15) . ?
N2 C9 1.3932(15) . ?
N2 C8 1.4440(14) . ?
C1 C2 1.4070(15) . ?
C1 C1 1.448(2) 2_656 ?
C2 C3 1.4121(16) . ?
C2 C6 1.4294(16) . ?
C3 C4 1.3703(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.4044(17) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C6 1.356(2) 2_656 ?
C6 H6 0.9500 . ?
C7 C8 1.5243(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.4943(16) . ?
C10 C11 1.3793(17) . ?
C10 C15 1.3871(18) . ?
C11 C12 1.396(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3844(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.4890(16) . ?
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 N1 C1 C2 2.43(17) . . . . ?
Co1 N1 C1 C2 178.49(8) . . . . ?
C5 N1 C1 C1 -178.01(12) . . . 2_656 ?
Co1 N1 C1 C1 -1.95(15) . . . 2_656 ?
N1 C1 C2 C3 -1.88(17) . . . . ?
C1 C1 C2 C3 178.57(12) 2_656 . . . ?
N1 C1 C2 C6 178.28(11) . . . . ?
C1 C1 C2 C6 -1.26(19) 2_656 . . . ?
C1 C2 C3 C4 -0.41(18) . . . . ?
C6 C2 C3 C4 179.42(12) . . . . ?
C2 C3 C4 C5 1.99(19) . . . . ?
C1 N1 C5 C4 -0.73(18) . . . . ?
Co1 N1 C5 C4 -176.09(9) . . . . ?
C3 C4 C5 N1 -1.5(2) . . . . ?
C1 C2 C6 C6 0.1(2) . . . 2_656 ?
C3 C2 C6 C6 -179.70(15) . . . 2_656 ?
C16 N2 C8 C7 92.54(14) . . . . ?
C9 N2 C8 C7 -98.02(14) . . . . ?
O1 C7 C8 N2 -0.14(18) . . . . ?
O2 C7 C8 N2 -178.64(11) . . . . ?
C16 N2 C9 O3 178.43(13) . . . . ?
C8 N2 C9 O3 8.0(2) . . . . ?
C16 N2 C9 C10 -1.38(13) . . . . ?
C8 N2 C9 C10 -171.80(10) . . . . ?
O3 C9 C10 C11 0.9(2) . . . . ?
N2 C9 C10 C11 -179.28(13) . . . . ?
O3 C9 C10 C15 -179.22(14) . . . . ?
N2 C9 C10 C15 0.58(13) . . . . ?
C15 C10 C11 C12 -0.91(19) . . . . ?
C9 C10 C11 C12 178.94(13) . . . . ?
C10 C11 C12 C13 0.6(2) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C12 C13 C14 C15 -0.6(2) . . . . ?
C13 C14 C15 C10 0.22(19) . . . . ?
C13 C14 C15 C16 -179.42(13) . . . . ?
C11 C10 C15 C14 0.53(19) . . . . ?
C9 C10 C15 C14 -179.35(12) . . . . ?
C11 C10 C15 C16 -179.77(11) . . . . ?
C9 C10 C15 C16 0.35(13) . . . . ?
C9 N2 C16 O4 -178.04(12) . . . . ?
C8 N2 C16 O4 -7.48(19) . . . . ?
C9 N2 C16 C15 1.59(13) . . . . ?
C8 N2 C16 C15 172.15(10) . . . . ?
C14 C15 C16 O4 -1.9(2) . . . . ?
C10 C15 C16 O4 178.45(13) . . . . ?
C14 C15 C16 N2 178.51(13) . . . . ?
C10 C15 C16 N2 -1.16(13) . . . . ?
