Cancer stem cell activity of copper(II)-terpyridine complexes with aryl sulfonamide groups.
Singh, Karampal; Northcote-Smith, Joshua; Singh, Kuldip; Suntharalingam, Kogularamanan; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt01294h

data_7713321
_publ_section_title
;
 Cancer stem cell activity of copper(II)-terpyridine complexes with aryl
 sulfonamide groups.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01294h
_journal_year                    2023
_chemical_formula_moiety         'C24 H19 Cl2 Cu F3 N4 O3 S, C2 H3 N'
_chemical_formula_sum            'C26 H22 Cl2 Cu F3 N5 O3 S'
_chemical_formula_weight         675.98
_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             2022-05-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2023-04-21 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                87.401(2)
_cell_angle_beta                 80.917(2)
_cell_angle_gamma                71.980(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3057(6)
_cell_length_b                   8.5238(6)
_cell_length_c                   20.6586(14)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.278
_cell_measurement_theta_min      4.335
_cell_volume                     1373.36(17)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20455
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.319
_diffrn_reflns_theta_min         2.166
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.157
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1407 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.6286.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.111
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0625P)^2^+3.6151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5067
_reflns_number_total             5383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01294h2.cif
_cod_data_source_block           q22052js_0m
_cod_database_code               7713321
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.655
_shelx_estimated_absorpt_t_min   0.361
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-F1A \\sim C24-F1B \\sim C24-F2A \\sim C24-F2B \\sim C24-F3A \\sim C24-F3B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F1A \\sim F1B \\sim F2A \\sim F2B \\sim F3A \\sim F3B \\sim C21 \\sim C24 \\sim
C24 \\sim C24 \\sim C24 \\sim C24 \\sim C24 \\sim C24: within 2A with sigma of
0.0075 and sigma for terminal atoms of 0.015 within 2A
4. Rigid body (RIGU) restrains
 F1A, F1B, F2A, F2B, F3A, F3B, C21, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F1A(0.5) F1B(0.5) F2A(0.6) F2B(0.4) F3A(0.5) F3B(0.5)
6.a Riding coordinates:
 N4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
  C15(H15), C19(H19), C20(H20), C22(H22), C23(H23)
6.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_shelx_res_checksum              42644
_shelx_hkl_checksum              16536
_olex2_submission_special_instructions 'No special instructions were received'