Three novel dinuclear calcium(II) complexes with 5,7-dihalo-8-quinolinolato showing potent anticancer activity.
Qin, Si-Mei; Xu, Yue; Huang, Xiao-Mei; Tan, Ming-Xiong; Wei, Qing-Min; Luo, Zhi-Hui; Liang, Hong; Qin, Qi-Pin; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13730–13737; doi:10.1039/d5dt01456e

data_7719570
_publ_section_title
;
 Three novel dinuclear calcium(II) complexes with
 5,7-dihalo-8-quinolinolato showing potent anticancer activity.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13730
_journal_page_last               13737
_journal_paper_doi               10.1039/d5dt01456e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C60 H30 Ca2 Cl10 N8 O4'
_chemical_formula_sum            'C60 H30 Ca2 Cl10 N8 O4'
_chemical_formula_weight         1361.58
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-06-19 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                104.798(2)
_cell_angle_beta                 104.200(2)
_cell_angle_gamma                103.964(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1776(5)
_cell_length_b                   12.2688(6)
_cell_length_c                   13.8632(9)
_cell_measurement_reflns_used    3604
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.261
_cell_measurement_theta_min      2.420
_cell_volume                     1384.01(14)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32863
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.456
_diffrn_reflns_theta_min         1.982
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0109
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0755 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.3949.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0822P)^2^+0.6042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4075
_reflns_number_total             5700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01456e2.cif
_cod_data_source_block           x329
_cod_database_code               7719570
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.774
_shelx_estimated_absorpt_t_min   0.729
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C8(H8), C17(H17), C7(H7), C9(H9), C19(H19), C3(H3), C21(H21),
 C16(H16), C12(H12), C30(H30), C20(H20), C26(H26), C28(H28), C29(H29)
;
_shelx_res_checksum              39760
_shelx_hkl_checksum              39303
_olex2_submission_special_instructions 'No special instructions were received'