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_7060560
_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 H39 Br Cl3 Cu N2 O P2 S, 1(C H Cl3)'
_chemical_formula_sum            'C51 H40 Br Cl6 Cu N2 O P2 S'
_chemical_formula_weight         1147.00
_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             2017-04-13
_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                86.14
_cell_angle_beta                 76.5080(10)
_cell_angle_gamma                75.5120(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2132(2)
_cell_length_b                   13.2839(2)
_cell_length_c                   17.6392(2)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.12
_cell_measurement_theta_min      3.44
_cell_volume                     2473.58(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 0.979
_diffrn_measured_fraction_theta_max 0.974
_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  0.0079
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16722
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.118
_diffrn_reflns_theta_min         2.576
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.878
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1095 before and 0.0353 after correction.
 The Ratio of minimum to maximum transmission is 0.69.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1573 before and 0.0349 after correction.
 The Ratio of minimum to maximum transmission is 0.69.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 201449 reflections, Rint = 0.0277
 (165141 with I > 3sig(I), Rint = 0.0272)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         9490
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0427P)^2^+3.2534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9435
_reflns_number_total             9490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj06182d2.cif
_cod_data_source_block           khan7
_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               7060560
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1A-Cl1A \\sim C1A-Cl2A \\sim C1A-Cl3A
 with sigma of 0.02
 Cl1A-Cl2A \\sim Cl1A-Cl3A \\sim Cl2A-Cl3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1A \\sim Cl1A \\sim Cl2A \\sim Cl3A \\sim C1B \\sim Cl1B \\sim Cl2B \\sim Cl3B
\\sim C1C \\sim Cl1C \\sim Cl2C \\sim Cl3C: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C1A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq, Uanis(Cl3A)
\\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(Cl1B) \\sim Ueq, Uanis(Cl2B) \\sim Ueq,
Uanis(Cl3B) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(Cl1C) \\sim Ueq, Uanis(Cl2C)
\\sim Ueq, Uanis(Cl3C) \\sim Ueq: with sigma of 0.1 and sigma for terminal
atoms of 0.2
Uanis(C1A) = Uanis(C1B) = Uanis(C1C)
4. Others
 Fixed Sof: C1A(0.4) H1A(0.4) Cl1A(0.4) Cl2A(0.4) Cl3A(0.4) C1B(0.3) H1B(0.3)
 Cl1B(0.3) Cl2B(0.3) Cl3B(0.3) C1C(0.3) H1C(0.3) Cl1C(0.3) Cl2C(0.3) Cl3C(0.3)
5.a Ternary CH refined with riding coordinates:
 C1A(H1A), C1B(H1B), C1C(H1C)
5.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C28(H28), C4(H4), C22(H22), C30(H30), C31(H31), C24(H24), C26(H26),
 C32(H32), C13(H13), C18(H18), C40(H40), C16(H16), C17(H17), C23(H23), C43(H43),
  C41(H41), C42(H42), C8(H8), C48(H48), C46(H46), C38(H38), C7(H7), C12(H12),
 C34(H34), C6(H6), C47(H47), C37(H37), C50(H50), C36(H36), C49(H49), C35(H35),
 C14(H14), C25(H25), C44(H44), C29(H29), C19(H19)
;
_shelx_res_checksum              998
_olex2_submission_special_instructions 'No special instructions were received'