Mononuclear copper(i) complexes of triphenylphosphine and N,N′-disubstituted thioureas as potential DNA binding chemotherapeutics
Khan, Syed Ishtiaq; Ahmad, Sajjad; Khan, Inayat Ali; Badshah, Amin; Rauf, Muhammad Khawar; Putejo, Jahangir Ali; Siddiq, Muhammad Nasir; Kausar, Samia; Altaf, Ataf Ali; New Journal of Chemistry 45 (2021) 8925–8935; doi:10.1039/D0NJ06182D

data_7060561
_publ_section_title
;
 Mononuclear copper(i) complexes of triphenylphosphine and
 N,N&#x2032;-disubstituted thioureas as potential DNA binding
 chemotherapeutics
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8925
_journal_page_last               8935
_journal_paper_doi               10.1039/D0NJ06182D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C50 H40 Br Cl2 Cu N2 O P2 S'
_chemical_formula_sum            'C50 H40 Br Cl2 Cu N2 O P2 S'
_chemical_formula_weight         993.19
_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     dual
_audit_creation_date             2017-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                79.4170(10)
_cell_angle_beta                 79.5080(10)
_cell_angle_gamma                67.4310(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1672(2)
_cell_length_b                   12.7045(2)
_cell_length_c                   17.4524(3)
_cell_measurement_reflns_used    9568
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.094
_cell_measurement_theta_min      3.798
_cell_volume                     2230.47(7)
_computing_cell_refinement
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            123141
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.111
_diffrn_reflns_theta_min         2.595
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_exptl_absorpt_coefficient_mu    4.273
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1078 before and 0.0410 after correction. The Ratio of minimum to maximum transmission is 0.6543. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'fluorescent light Yellow'
_exptl_crystal_colour_lustre     fluorescent
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         8513
_refine_ls_number_restraints     405
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0344
_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/[\s^2^(Fo^2^)+(0.0491P)^2^+3.0266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8504
_reflns_number_total             8513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj06182d2.cif
_cod_data_source_block           khan6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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.

data item '_exptl_crystal_colour_primary' value 'Yellow' was changed
to 'yellow' 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 

 Adding full bibliography for 7060560--7060561.cif.
;
_cod_database_code               7060561
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained planarity
 Cl1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A
 with sigma of 0.1
 Cl1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A
\\sim O1A \\sim N1A \\sim Cl1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim
C6B \\sim C7B \\sim C8B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(Cl1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq,
Uanis(C8A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl1B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B)
\\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C7B) \\sim Ueq,
Uanis(C8B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1A) = Uanis(O1B)
Uanis(N1A) = Uanis(N1B)
4. Same fragment restrains
{Cl1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, O1A, N1A} sigma for 1-2: 0.02, 1-3:
0.04
as
{Cl1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, O1B, N1B}
5. Others
 Sof(Cl1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(C6B)=Sof(H6B)=
 Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(O1B)=Sof(N1B)=Sof(H1B)=1-FVAR(1)
 Sof(Cl1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(O1A)=Sof(N1A)=Sof(H1A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C6A(H6A), C7A(H7A), C8A(H8A), C4B(H4B), C6B(H6B), C7B(H7B),
 C8B(H8B), N1B(H1B), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
  C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_shelx_res_checksum              66312
_olex2_submission_special_instructions 'No special instructions were received'