Synthesis, X-ray structure, antiproliferative activity, interaction with HSA and docking studies of three novel mono and binuclear copper complexes containing the maltol ligand
Zahmati Eraj, Malihe; Eriksson, Lars; Alibolandi, Mona; Babaei, Maryam; Saljooghi, Amir Sh.; Ramezani, Mohammad; New Journal of Chemistry 44 (2020) 20101–20114; doi:10.1039/D0NJ03552A

data_7060249
_publ_section_title
;
 Synthesis, X-ray structure, antiproliferative activity, interaction with
 HSA and docking studies of three novel mono and binuclear copper
 complexes containing the maltol ligand
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20101
_journal_page_last               20114
_journal_paper_doi               10.1039/D0NJ03552A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C16 H13 Br2 Cu N2 O4, N O3'
_chemical_formula_sum            'C16 H13 Br2 Cu N3 O7'
_chemical_formula_weight         582.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-29 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.906(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1803(2)
_cell_length_b                   11.3573(2)
_cell_length_c                   15.1698(3)
_cell_measurement_reflns_used    12196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5920
_cell_measurement_theta_min      3.3140
_cell_volume                     1919.17(6)
_computing_cell_refinement       'CrysAlisPro, (Rigaku, 2017)'
_computing_data_collection       'CrysAlisPro, (Rigaku, 2017)'
_computing_data_reduction        'CrysAlisPro, (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w and \f scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43533
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.238
_exptl_absorpt_coefficient_mu    5.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+6.4601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3553
_reflns_number_total             3918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03552a2.cif
_cod_data_source_block           r
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060249
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              25780