Cu(II) flavonoids as potential photochemotherapeutic agents.
Das, Namisha; Bora, Bidisha; Upadhyay, Aarti; Das, Dhananjay; Bera, Arpan; Goswami, Tridib K.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3316–3329; doi:10.1039/d3dt02663a

data_7714980
_publ_section_title
;
 Cu(II) flavonoids as potential photochemotherapeutic agents.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3316
_journal_page_last               3329
_journal_paper_doi               10.1039/d3dt02663a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H16 Cu F N2 O3, Cl O4'
_chemical_formula_sum            'C27 H16 Cl Cu F N2 O7'
_chemical_formula_weight         598.40
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-12-31 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.001(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.1620(3)
_cell_length_b                   26.0801(6)
_cell_length_c                   13.5797(4)
_cell_measurement_reflns_used    19544
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9880
_cell_measurement_theta_min      1.7920
_cell_volume                     4650.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45242
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.083
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       plate
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.592
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0655
_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^)+(0.1088P)^2^+7.7278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.1897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8246
_reflns_number_total             10112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02663a2.cif
_cod_data_source_block           am_tkg1_auto
_cod_depositor_comments
;
Adding full bibliography for 7714980--7714982.cif.

2024-09-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H32 Cl2 Cu2 F2 N4 O14'
_cod_original_formula_weight         1196.81
_cod_original_formula_moiety         'C54 H32 Cu2 F2 N4 O6, 2(Cl O4)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714980
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.906
_exptl_absorpt_special_details
'Absorption correction using spherical harmonics'
_shelx_res_checksum              50811