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_7012987
_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            'C27 H23 Au N O4.5'
_chemical_formula_weight         630.43
_chemical_name_systematic
; 
? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.522(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8963(2)
_cell_length_b                   16.8239(4)
_cell_length_c                   13.4511(2)
_cell_measurement_reflns_used    5439
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      1.95
_cell_volume                     2662.41(9)
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.1022
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15787
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    5.557
_exptl_absorpt_correction_T_max  0.1681
_exptl_absorpt_correction_T_min  0.3356
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            beige
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.00007(15)
_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   1.043
_refine_ls_goodness_of_fit_obs   1.247
_refine_ls_hydrogen_treatment
; 
riding models
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6429
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.249
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_obs          0.0639
_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^)+(0.0659P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1551
_refine_ls_wR_factor_obs         0.1351
_reflns_number_observed          3528
_reflns_number_total             6429
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b303297c.txt
_cod_data_source_block           jdr22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0659P)^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^)+(0.0659P)^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      P2(1)/n
_cod_original_formula_sum        'C27 H23 Au N O4.50'
_cod_database_code               7012987