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_7055025
_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_moiety         '0.25(C48 H96 Au8 Cd4 N32 O8), O'
_chemical_formula_sum            'C12 H24 Au2 Cd N8 O3'
_chemical_formula_weight         834.73
_chemical_name_systematic
;
 ? 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-06-30 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.280(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0302(9)
_cell_length_b                   13.1045(6)
_cell_length_c                   15.5492(11)
_cell_measurement_reflns_used    10461
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.05
_cell_volume                     2204.1(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5669
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.262
_exptl_absorpt_correction_T_max  0.0471
_exptl_absorpt_correction_T_min  0.0098
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.760
_exptl_crystal_size_mid          0.603
_exptl_crystal_size_min          0.500
_refine_diff_density_max         1.323
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.7492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                1848
_reflns_number_total             2158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01108f2.cif
_cod_data_source_block           omer50
_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               7055025
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed X: O1W(0.25)
 Fixed Y: O1W(-0.021411)
 Fixed Z: O1W(0.5)
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), N2(H2C,H2D)
3.c Tetrahedral OH refined with riding coordinates:
 O1(H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'