Five novel dicyanidoaurate(i)-based complexes exhibiting significant biological activities: synthesis, characterization and three crystal structures
Karadağ, Ahmet; Aydın, Ali; Dede, Süreyya; Tekin, Şaban; Yanar, Yusuf; Çadırcı, Bilge Hilal; Soylu, Mustafa Serkan; Andaç, Ömer; New J. Chem. 39 (2015) 8136–; doi:10.1039/C5NJ01108F

data_7055023
_publ_section_title
;
 Five novel dicyanidoaurate(i)-based complexes exhibiting significant
 biological activities: synthesis, characterization and three crystal
 structures
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              8136
_journal_paper_doi               10.1039/C5NJ01108F
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C13 H28 Au2 Cu N8 O3'
_chemical_formula_weight         801.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-C 2yc (x+z,y,-x)'
_symmetry_space_group_name_H-M   'C 1 2/c 1 (c,b,-a+c)'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-07-15 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.262(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6556(9)
_cell_length_b                   14.2528(15)
_cell_length_c                   13.4694(12)
_cell_measurement_reflns_used    12422
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.09
_cell_volume                     2214.4(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      ' 360 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1357
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6138
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.491
_diffrn_reflns_theta_min         2.092
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    14.198
_exptl_absorpt_correction_T_max  0.0549
_exptl_absorpt_correction_T_min  0.0174
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_description       prism
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.340
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2069
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0753P)^2^+0.2365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1807
_reflns_number_total             2069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj01108f2.cif
_cod_data_source_block           omer52
_cod_depositor_comments
'Adding full bibliography for 7055023--7055025.cif.'
_cod_original_sg_symbol_Hall     '-I 2ya'
_cod_original_sg_symbol_H-M      'I 1 2/a 1'
_cod_database_code               7055023
_exptl_absorpt_special_details
;  
Stoe & Cie (2002). <i>X-AREA</i> (Version 1.18) and <i>X-RED32</i> (Version
1.04). Stoe & Cie, Darmstadt, Germany
;
_shelxl_version_number           2014/6
_shelx_res_checksum              80718