[(<i>Z</i>)-<i>N</i>-(3-Chlorophenyl)-<i>O</i>-ethylthiocarbamato-κ<i>S</i>](triphenylphosphine-κ<i>P</i>)gold(I)
Tadbuppa, Primjira P.; Tiekink, Edward R. T.; Acta Crystallographica Section E 65 (2009) m1663–; doi:10.1107/S1600536809049551

data_2224157
_publ_section_title
'[(<i>Z</i>)-<i>N</i>-(3-Chlorophenyl)-<i>O</i>-ethylthiocarbamato-\k<i>S</i>](triphenylphosphine-\k<i>P</i>)gold(I)'
_journal_coeditor_code           CI2966
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1663
_journal_paper_doi               10.1107/S1600536809049551
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Au (C9 H9 Cl N O S) (C18 H15 P)]'
_chemical_formula_moiety         'C27 H24 Au Cl N O P S'
_chemical_formula_sum            'C27 H24 Au Cl N O P S'
_chemical_formula_weight         673.92
_chemical_name_systematic
;
[(<i>Z</i>)-<i>N</i>-(3-Chlorophenyl)-<i>O</i>-ethylthiocarbamato-
\k<i>S</i>](triphenylphosphine-\k<i>P</i>)gold(I)
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.0760(10)
_cell_angle_beta                 105.2890(10)
_cell_angle_gamma                97.4810(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7561(4)
_cell_length_b                   12.3514(6)
_cell_length_c                   13.0432(6)
_cell_measurement_reflns_used    5349
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      2.5
_cell_volume                     1239.52(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens <i>et al.</i>,  1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10396
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.212
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.79
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.064
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                5184
_reflns_number_total             5662
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2966.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.

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 '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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224157
_cod_database_fobs_code          2224157