A quadrupole‒quadrupole stacking synthon in (2,3,5,6-tetrafluorobenzenethiolato-κ<i>S</i>)(triphenylphosphine-κ<i>P</i>)gold(I)
Watase, Seiji; Kitamura, Takayuki; Kanehisa, Nobuko; Nakamoto, Masami; Kai, Yasushi; Shozo Yanagida; Acta Crystallographica Section C 60 (2004) m104–m106; doi:10.1107/S010827010400157X

data_2013839
_publ_section_title
;A quadrupole--quadrupole stacking synthon in
 (2,3,5,6-tetrafluorobenzenethiolato-\k<i>S</i>)(triphenylphosphine-\k<i>P</i>)gold(I)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m104
_journal_page_last               m106
_journal_paper_doi               10.1107/S010827010400157X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Au (C6 H F4 S) (C18 H15 P)]'
_chemical_formula_moiety         'C24 H16 Au F4 P S'
_chemical_formula_sum            'C24 H16 Au F4 P S'
_chemical_formula_weight         640.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.5790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2743(3)
_cell_length_b                   11.3537(3)
_cell_length_c                   23.4382(8)
_cell_measurement_reflns_used    28391
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      1.8
_cell_volume                     2187.38(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9958
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging-plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23270
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    6.960
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.581
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3410
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.05[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                3410
_reflns_number_total             5018
_reflns_threshold_expression     F^2^>3\s(F^2^)
_cod_data_source_file            ob1163.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        2187.40(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013839
_cod_database_fobs_code          2013839