(9,10-Dioxo-9,10-dihydro-1-anthrylaminato-<i>N</i>)(triphenylphosphine-<i>P</i>)gold
Churakov, Andrei V.; Kuz'mina, Lyudmila G.; Howard, Judith A. K.; Acta Crystallographica Section C 54 (1998) 212–214; doi:10.1107/S0108270197012985

data_2006991
_publ_section_title
(9,10-Dioxo-9,10-dihydro-1-anthrylaminato-<i>N</i>)(triphenylphosphine-<i>P</i>)gold
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              212
_journal_page_last               214
_journal_paper_doi               10.1107/S0108270197012985
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Au (C14 H8 N O2) (C18 H15 P)]'
_chemical_formula_moiety         'C32 H23 Au N O2 P'
_chemical_formula_sum            'C32 H23 Au N O2 P'
_chemical_formula_weight         681.45
_chemical_name_systematic
' 1-(N-triphenylphosphinegold)-amino-anthracene-9,10-dione'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.9410(10)
_cell_angle_beta                 98.1590(10)
_cell_angle_gamma                101.3960(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8328(2)
_cell_length_b                   9.4173(2)
_cell_length_c                   16.1617(3)
_cell_measurement_reflns_used    9492
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.29
_cell_volume                     1289.06(5)
_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1994)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9492
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.799
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1994)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.13
_refine_diff_density_min         -.67
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.120
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.251
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_obs          .025
_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^)+(0.011P)^2^+2.5925P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.064
_refine_ls_wR_factor_obs         .055
_reflns_number_observed          5407
_reflns_number_total             5842
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1166.cif
_cod_data_source_block           b
_cod_depositor_comments
;
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^)+(0.011P)^2^+2.5925P] 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^)+(0.011P)^2^+2.5925P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C32 H23 Au1 N1 O2 P1'
_cod_database_code               2006991