Chlorobis(<i>N</i>,<i>N</i>'-di-2-pyridyl ketone oximato)gold(III) Hydrate
Sommerer, Shaun O.; MacBeth, Cora E.; Jircitano, Alan J.; Abboud, Khalil A.; Acta Crystallographica Section C 53 (1997) 1551–1553; doi:10.1107/S0108270197008925

data_2006678
_publ_section_title
;
 Chlorobis(<i>N</i>,<i>N</i>'-di-2-pyridyl ketone oximato)gold(III)
 Hydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1551
_journal_page_last               1553
_journal_paper_doi               10.1107/S0108270197008925
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Au Cl (C11 H8 N3 O)2] , H2 O'
_chemical_formula_moiety         'C22 H18 Cl N6 O3 Au'
_chemical_formula_structural     'Au(C11 H8 N3 O)2 Cl H2O'
_chemical_formula_sum            'C22 H18 Au Cl N6 O3'
_chemical_formula_weight         646.84
_chemical_name_systematic
;
Bis(N, N'-di-2-pyridyl ketone oximato)chlorogold(III) hydrate
;
_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_type_scat_source           IntTabC
_cell_angle_alpha                76.67(3)
_cell_angle_beta                 73.94(3)
_cell_angle_gamma                66.93(3)
_cell_formula_units_Z            2
_cell_length_a                   9.368(2)
_cell_length_b                   10.627(2)
_cell_length_c                   12.219(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1065.2(4)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    'ORTEX5 (McArdle, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Siemens P3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3744
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    7.071
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type
'integration based on measured crystal faces (Sheldrick, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.685
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_obs          .0271
_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^)+(0.0291P)^2^+2.2994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0605
_refine_ls_wR_factor_obs         .0579
_reflns_number_observed          3348
_reflns_number_total             3744
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1030.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (17
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (38 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0291P)^2^+2.2994P] 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^)+(0.0291P)^2^+2.2994P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1065.2(3)
_cod_original_formula_sum        'C22 H18 Cl N6 O3 Au'
_cod_database_code               2006678