[4-Amino-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamido-κ<i>N</i>](triphenylphosphine-κ<i>P</i>)gold(I)
Schulz Lang, Ernesto; Burrow, Robert Alan; Marques, Lenice de Lourenço; Acta Crystallographica Section C 59 (2003) m95–m96; doi:10.1107/S0108270103001914

data_2013187
_publ_section_title
'[4-Amino-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamido-\k<i>N</i>](triphenylphosphine-\k<i>P</i>)gold(I)'
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m95
_journal_page_last               m96
_journal_paper_doi               10.1107/S0108270103001914
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Au (C10 H9 N4 O2 S) (C18 H15 P)]'
_chemical_formula_moiety         'C28 H24 Au N4 O2 P S'
_chemical_formula_sum            'C28 H24 Au N4 O2 P S'
_chemical_formula_weight         708.51
_chemical_melting_point          0
_chemical_name_common            'Gold sulfadiazine'
_chemical_name_systematic
;
[4-Amino-N-(pyrimidin-2-yl)benzenesulfonamido-\kN](triphenylphosphine-
\kP)gold(I)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.085(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.878(5)
_cell_length_b                   13.329(5)
_cell_length_c                   16.677(5)
_cell_measurement_reflns_used    7802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.77
_cell_measurement_theta_min      1.77
_cell_volume                     2561.0(16)
_computing_cell_refinement       'Bruker software Please provide full details'
_computing_data_collection       'Bruker software Please provide full details'
_computing_data_reduction        'Bruker software Please provide full details'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Model CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31145
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    5.923
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         7802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0236P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.043
_refine_ls_wR_factor_ref         0.045
_reflns_number_gt                6618
_reflns_number_total             7802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1589.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013187
_cod_database_fobs_code          2013187