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_7713324
_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         'C27 H22 Cl2 Cu N4 O3 S, C2 H3 N'
_chemical_formula_sum            'C29 H25 Cl2 Cu N5 O3 S'
_chemical_formula_weight         658.04
_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             2022-05-06
_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                80.9710(10)
_cell_angle_beta                 83.8520(10)
_cell_angle_gamma                69.4890(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7290(2)
_cell_length_b                   8.4595(2)
_cell_length_c                   23.7162(7)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.177
_cell_measurement_theta_min      3.780
_cell_volume                     1432.07(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       '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 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0414
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45499
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.230
_diffrn_reflns_theta_min         3.780
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.816
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.6156.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       plate
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5648
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+1.2292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5552
_reflns_number_total             5648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01294h2.cif
_cod_data_source_block           q22050js_0m
_cod_database_code               7713324
_shelx_shelxl_version_number     2018/3
_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
 C28-C29B
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C28 \\sim C28 \\sim C29A \\sim C29B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: C29A(0.6) H29A(0.6) H29B(0.6) H29C(0.6) C29B(0.4) H29D(0.4)
 H29E(0.4) H29F(0.4)
5.a Riding coordinates:
 N4(H4)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
5.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), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27)
5.d Idealised Me refined as rotating group:
 C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F)
;
_shelx_res_checksum              53049
_shelx_hkl_checksum              39554
_olex2_submission_special_instructions 'No special instructions were received'