Anti-cancer potential of a new bioactive copper-based coordination polymer against cervical cancer
Xue, Lujiadai; Gao, Guie; Deng, Yajuan; Zhou, Shimin; Luan, Jian; Zheng, Shaolie; Wang, Xiaoyu; New Journal of Chemistry 49 (2025) 12561–12567; doi:10.1039/D5NJ01294E

data_7063859
_publ_section_title
;
 Anti-cancer potential of a new bioactive copper-based coordination
 polymer against cervical cancer
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12561
_journal_page_last               12567
_journal_paper_doi               10.1039/D5NJ01294E
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C50 H56 Cu N8 O13'
_chemical_formula_weight         1040.57
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2024-12-10 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                118.016(2)
_cell_angle_beta                 95.149(3)
_cell_angle_gamma                90.249(3)
_cell_formula_units_Z            1
_cell_length_a                   5.2219(4)
_cell_length_b                   15.7746(13)
_cell_length_c                   15.8751(13)
_cell_measurement_reflns_used    19545
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.51
_cell_volume                     1148.18(16)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19523
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             545
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.541
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.1351
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1407P)^2^+18.7462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3754
_refine_ls_wR_factor_ref         0.3837
_reflns_number_gt                4995
_reflns_number_total             5767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5nj01294e2.cif
_cod_data_source_block           Cu_CP
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7063859.cif.
;
_cod_database_code               7063859