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_7719569
_publ_section_title
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 Three novel dinuclear calcium(II) complexes with
 5,7-dihalo-8-quinolinolato showing potent anticancer activity.
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_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 H28 Br8 Ca2 Cl2 N8 O4'
_chemical_formula_sum            'C60 H28 Br8 Ca2 Cl2 N8 O4'
_chemical_formula_weight         1715.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2025-06-19 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.8180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0812(2)
_cell_length_b                   14.0888(3)
_cell_length_c                   20.4266(4)
_cell_measurement_reflns_used    7584
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.371
_cell_measurement_theta_min      3.136
_cell_volume                     2880.71(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25345
_diffrn_reflns_theta_full        74.70
_diffrn_reflns_theta_max         74.70
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    9.546
_exptl_absorpt_correction_T_max  0.135
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0998 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.1021.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+6.5525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                5438
_reflns_number_total             5902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt01456e2.cif
_cod_data_source_block           eh47
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/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 8170 2020-07-09 18:12:32Z antanas 
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_cod_database_code               7719569