Synthesis, characterization, thermal properties and antiproliferative potential of copper(ii) 4'-phenyl-terpyridine compounds.
Ma, Zhen; Zhang, Bian; Guedes da Silva, M Fátima C; Silva, Joana; Mendo, Ana Soraia; Baptista, Pedro Viana; Fernandes, Alexandra R.; Pombeiro, Armando J. L.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5339–5355; doi:10.1039/c5dt02744f

data_7038330
_publ_section_title
;
 Synthesis, characterization, thermal properties and antiproliferative
 potential of copper(ii) 4'-phenyl-terpyridine compounds.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5339
_journal_page_last               5355
_journal_paper_doi               10.1039/c5dt02744f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C35 H25 Cu N3 O6'
_chemical_formula_sum            'C35 H25 Cu N3 O6'
_chemical_formula_weight         646.93
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-27 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.221(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8398(14)
_cell_length_b                   9.0056(7)
_cell_length_c                   27.0152(17)
_cell_measurement_reflns_used    43449
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.600
_cell_measurement_theta_min      2.457
_cell_volume                     3409.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-201/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            43449
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.600
_diffrn_reflns_theta_min         2.457
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.121
_platon_squeeze_details
;
 The unit cell contains solvent molecules which could not be identified
 and were treated as a diffuse contribution to the overall scattering
 with SQUEEZE/PLATON. The refinement with (without) the model treatment
 gives R1 values of 0.0368 (0.0915) thus improving the results in 60%. 
;
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         9495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.9046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6772
_reflns_number_total             9495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02744f2.cif
_cod_data_source_block           5rev
_cod_depositor_comments
'Adding full bibliography for 7038328--7038332.cif.'
_cod_database_code               7038330
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.922
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              11321
_shelx_fab_checksum              62666