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_7713320
_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         '2(C23 H19 Cl2 Cu F N4 O3 S), 1.5(H2 O)'
_chemical_formula_sum            'C46 H41 Cl4 Cu2 F2 N8 O7.5 S2'
_chemical_formula_weight         1196.87
_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             2022-02-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-04-21 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                88.390(3)
_cell_angle_beta                 78.390(3)
_cell_angle_gamma                72.100(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1461(6)
_cell_length_b                   8.5293(7)
_cell_length_c                   19.2202(16)
_cell_measurement_reflns_used    8859
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      55.044
_cell_measurement_theta_min      2.349
_cell_volume                     1243.97(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-IIICCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1997
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14856
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        55.040
_diffrn_reflns_theta_max         55.040
_diffrn_reflns_theta_min         2.348
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_T_max  0.7509
_exptl_absorpt_correction_T_min  0.4850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1432 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.6459.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       plate
_exptl_crystal_F_000             609
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3111
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+2.7909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2640
_reflns_number_total             3111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01294h2.cif
_cod_data_source_block           q22019js_0m
_cod_original_formula_sum        'C46 H41 Cl4 Cu2 F2 N8 O7.50 S2'
_cod_database_code               7713320
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.861
_shelx_estimated_absorpt_t_min   0.459
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
2. Restrained distances
 O4-H4B = O4-H4C
 0.86 with sigma of 0.02
 H4B-H4C
 1.41 with sigma of 0.02
 C18-C23
 1.39 with sigma of 0.01
3. Others
 Fixed Sof: O4(0.75) H4B(0.75) H4C(0.75)
4.a Riding coordinates:
 N4(H4), O4(H4B,H4C)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
4.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)
;
_shelx_res_checksum              30417
_shelx_hkl_checksum              50394
_olex2_submission_special_instructions 'No special instructions were received'