Synthesis, characterization, and anticancer activity of two mixed ligand copper(Ⅱ) complexes by regulating VEGF/VEGFR2 signaling pathway
Qin, Xiuying; Wang, Ya-Nan; Yang, Xin-Ping; Liang, Juan-Juan; Liu, Ji-Lin; Luo, Zhao-Hui; Dalton Transactions  (2017) –; doi:10.1039/C7DT03242K

data_7044643
_publ_section_title
;
 Synthesis, characterization, and anticancer activity of two mixed ligand
 copper(&#x2161;) complexes by regulating VEGF/VEGFR2 signaling pathway
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03242K
_journal_year                    2017
_chemical_formula_moiety         'C29 H22 Br Cu N3 O4, C H4 O, 0.5(H2 O)'
_chemical_formula_sum            'C30 H27 Br Cu N3 O5.5'
_chemical_formula_weight         660.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
;
2017-08-31 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                98.836(3)
_cell_angle_beta                 102.274(3)
_cell_angle_gamma                93.903(3)
_cell_formula_units_Z            4
_cell_length_a                   11.2337(18)
_cell_length_b                   11.6733(18)
_cell_length_c                   22.478(4)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.27
_cell_volume                     2830.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0690
_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       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29493
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+4.0026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                7287
_reflns_number_total             10347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03242k2.cif
_cod_data_source_block           qinxiuying-2017-209
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2018-02-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_original_formula_moiety     '2(C29 H22 Br Cu N3 O4), 2(C H4 O), H2 O'
_cod_original_formula_sum        'C60 H54 Br2 Cu2 N6 O11'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1321.99
_cod_database_code               7044643