Chemical and biological studies of the dichloro(2-phenylpyridine) gold(iii) complex and its derivativesElectronic supplementary information (ESI) available: 1H?1H COSY spectrum of 5 in DMSO-d6. See http://www.rsc.org/suppdata/dt/b3/b303297c/
Fan, Daming; Yang, Chang-Tong; Ranford, John D.; Lee, Peng Foo; Vittal, Jagadese J.; Dalton Transactions  (2003) 2680–; doi:10.1039/b303297c

data_7012985
_publ_section_title
;
 Chemical and biological studies of the dichloro(2-phenylpyridine)
 gold(iii) complex and its derivativesElectronic supplementary
 information (ESI) available: 1H?1H COSY spectrum of 5 in DMSO-d6. See
 http://www.rsc.org/suppdata/dt/b3/b303297c/
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2680
_journal_paper_doi               10.1039/b303297c
_journal_year                    2003
_chemical_compound_source        'see text'
_chemical_formula_sum            'C11 H8 Au Cl2 N'
_chemical_formula_weight         422.05
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.940(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9383(8)
_cell_length_b                   10.0796(6)
_cell_length_c                   7.8432(4)
_cell_measurement_reflns_used    2105
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.50
_cell_volume                     1097.82(11)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXTL (Siemens, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD System'
_diffrn_measurement_method       'frames \w scans'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3495
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    13.848
_exptl_absorpt_correction_T_max  0.4050
_exptl_absorpt_correction_T_min  0.1637
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'creamy yellow'
_exptl_crystal_density_diffrn    2.554
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'platy, cut'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.382
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.245
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.31(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment
; 
riding models
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2274
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_obs          0.0487
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1099
_refine_ls_wR_factor_obs         0.1045
_reflns_number_observed          1885
_reflns_number_total             2274
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b303297c.txt
_cod_data_source_block           jdr32
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7012985