Gold(I) Complexes Derived from Alkynyloxy-Substituted Anthraquinones: Syntheses, Luminescence, Preliminary Cytotoxicity, and Cell Imaging Studies
Balasingham, Rebeca G.; Williams, Catrin F.; Mottram, Huw J.; Coogan, Michael P.; Pope, Simon J. A.; Organometallics 31 (2012) 5835–; doi:10.1021/om300475y

data_4078863
_publ_section_title
;
 Gold(I) Complexes Derived from Alkynyloxy-Substituted Anthraquinones:
 Syntheses, Luminescence, Preliminary Cytotoxicity, and Cell Imaging
 Studies
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              5835
_journal_paper_doi               10.1021/om300475y
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C56 H36 Au2 O4 P2, 2(C H Cl3)'
_chemical_formula_sum            'C58 H38 Au2 Cl6 O4 P2'
_chemical_formula_weight         1467.46
_chemical_name_common            C56H36Au2O4P2
_chemical_name_systematic
;
 1,8 dihydroxyanthraquinone dipropargyl ether bis (gold triphenylphosphine)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.614(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4561(9)
_cell_length_b                   11.6603(5)
_cell_length_c                   26.6072(7)
_cell_measurement_reflns_used    6193
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.23
_cell_volume                     5661.4(4)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1408
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12698
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    5.561
_exptl_absorpt_correction_T_max  0.8082
_exptl_absorpt_correction_T_min  0.2463
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scaleack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.833
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         12698
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1848
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1197P)^2^+16.6824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2566
_reflns_number_gt                6193
_reflns_number_total             12698
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om300475y_si_002.cif
_cod_data_source_block           C56H36Au2O4P2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 4078863.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4078863