(2,3-Dioxoindolinyl-<i>N</i>)(triphenylphosphine-<i>P</i>)gold(I)
Churakov, Andrei V.; Kuz'mina, Lyudmila G.; Howard, Judith A. K.; Grandberg, Kira I.; Acta Crystallographica Section C 54 (1998) 54–56; doi:10.1107/S0108270197013437

data_2006904
_publ_section_title
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 (2,3-Dioxoindolinyl-<i>N</i>)(triphenylphosphine-<i>P</i>)gold(I)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              54
_journal_page_last               56
_journal_paper_doi               10.1107/S0108270197013437
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Au (C8 H4 N O2) (C18 H15 P1)]'
_chemical_formula_moiety         'C26 H19 Au N O2 P'
_chemical_formula_sum            'C26 H19 Au N O2 P'
_chemical_formula_weight         605.36
_chemical_name_systematic        N-(triphenylphosphinegold)-indoline-2,3-dione
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 93.6960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2736(2)
_cell_length_b                   11.4181(2)
_cell_length_c                   20.5184(3)
_cell_measurement_reflns_used    15515
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.99
_cell_volume                     2168.11(7)
_computing_cell_refinement       'SAINT (Siemens, 1995a)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15515
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    6.883
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1994)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.54
_refine_diff_density_min         -0.83
_refine_ls_extinction_coef       0.00078(9)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_obs          .030
_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^)+(0.0253P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.070
_refine_ls_wR_factor_obs         .060
_reflns_number_observed          3866
_reflns_number_total             4949
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1167.cif
_cod_data_source_block           b
_cod_depositor_comments
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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^)+(0.0253P)^2^] 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^)+(0.0253P)^2^]
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 21/c'
_cod_original_formula_sum        'C26 H19 Au1 N1 O2 P1'
_cod_database_code               2006904
_cod_database_fobs_code          2006904