Chemical and biological studies of the dichloro(2-phenylpyridine) gold(iii) complex and its derivatives
Fan, Daming; Yang, Chang-Tong; Ranford, John D.; Lee, Peng Foo; Vittal, Jagadese J.; Dalton Transactions  (2003) 2680–; doi:10.1039/b303297c

data_7012986
_publ_section_title
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 Chemical and biological studies of the dichloro(2-phenylpyridine)
 gold(iii) complex and its derivatives
;
_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            'C15 H16 Au N O5'
_chemical_formula_weight         487.25
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                65.668(1)
_cell_angle_beta                 70.962(1)
_cell_angle_gamma                64.721(1)
_cell_formula_units_Z            2
_cell_length_a                   8.9815(1)
_cell_length_b                   9.5238(2)
_cell_length_c                   11.1538(2)
_cell_measurement_reflns_used    4765
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.04
_cell_volume                     772.90(2)
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4988
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    9.539
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_correction_T_min  0.3234
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'purple black'
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.113
_refine_diff_density_min         -2.396
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       0.0124(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    'riding models'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_obs          0.0476
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1240
_refine_ls_wR_factor_obs         0.1205
_reflns_number_observed          3215
_reflns_number_total             3553
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b303297c.txt
_cod_data_source_block           jdr23
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0675P)^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^)+(0.0675P)^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      P-1
_cod_database_code               7012986