Synthesis, structural characterization, electrochemical behavior and anticancer activity of gold(iii) complexes of meso-1,2-di(1-naphthyl)-1,2-diaminoethane and tetraphenylporphyrin
Altaf, Muhammad; Ahmad, Saeed; Kawde, Abdel-Nasser; Baig, Nadeem; Alawad, Abdullah; Altuwaijri, Saleh; Stoeckli-Evans, Helen; Isab, Anvarhusein A.; New J. Chem. 40 (2016) 8288–; doi:10.1039/C6NJ00692B

data_7055706
_publ_section_title
;
 Synthesis, structural characterization, electrochemical behavior and
 anticancer activity of gold(iii) complexes of
 meso-1,2-di(1-naphthyl)-1,2-diaminoethane and tetraphenylporphyrin
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              8288
_journal_paper_doi               10.1039/C6NJ00692B
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C22 H20 Au Cl2 N2 +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C22 H24 Au Cl3 N2 O2'
_chemical_formula_weight         651.75
_chemical_name_systematic
1,2-Di(1-naphthyl)-1,2-ethanediaminogold(III)chloride.dihydrate
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-01-16 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.556(6)
_cell_angle_beta                 107.977(5)
_cell_angle_gamma                97.243(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1800(6)
_cell_length_b                   9.4741(6)
_cell_length_c                   14.4358(10)
_cell_measurement_reflns_used    14487
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      1.49
_cell_volume                     1183.12(14)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2009)'
_computing_data_collection       'X-Area (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2009)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae et al., 2008)'
_computing_publication_material
;
SHELXL-2014/6 (Sheldrick, 2015), PLATON (Spek, 2009) and
publcif (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\f + \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13452
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.206
_diffrn_reflns_theta_min         1.485
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    6.577
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2009)'
_exptl_crystal_colour            golden_yellow
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       rod
_exptl_crystal_F_000             632
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water and methanol'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.586
_refine_diff_density_min         -2.550
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4761
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4057
_reflns_number_total             4761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj00692b1.cif
_cod_data_source_block           MA572
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055706.cif.
;
_cod_database_code               7055706
_shelx_estimated_absorpt_t_min   0.353
_shelx_estimated_absorpt_t_max   0.559
_shelxl_version_number           2014/6
_shelx_res_checksum              29593