(Piperidine-1-carbodithioato-<i>S</i>,<i>S</i>')bis(triphenylphosphine-<i>P</i>)gold(I)
Razak, Ibrahim Abdul; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Jian, Fangfang; Bei, Fengli; Yang, Xujie; Lu, Lude; Wang, Xin; Acta Crystallographica Section C 56 (2000) 666–667; doi:10.1107/S0108270100003760

data_2011016
_publ_section_title
(Piperidine-1-carbodithioato-<i>S</i>,<i>S</i>')bis(triphenylphosphine-<i>P</i>)gold(I)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              666
_journal_page_last               667
_journal_paper_doi               10.1107/S0108270100003760
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Au (C6 H10 N S2) (C18 H15 P)2]'
_chemical_formula_sum            'C42 H40 Au N P2 S2'
_chemical_formula_weight         881.78
_chemical_melting_point          424
_chemical_name_systematic
;
(Piperidine-1-carbodithioato-S,S')bis(triphenylphosphine-P)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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.2070(10)
_cell_angle_beta                 80.992(2)
_cell_angle_gamma                76.834(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1318(2)
_cell_length_b                   13.2019(2)
_cell_length_c                   14.9565(5)
_cell_measurement_reflns_used    3234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.88
_cell_volume                     1887.72(8)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device_type  'Siemens 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     .71073
_diffrn_reflns_av_R_equivalents  .069
_diffrn_reflns_av_sigmaI/netI    .148
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10680
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    4.123
_exptl_absorpt_correction_T_max  .638
_exptl_absorpt_correction_T_min  .253
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             880
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.654
_refine_diff_density_min         -2.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .89
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .89
_refine_ls_R_factor_all          .090
_refine_ls_R_factor_gt           .054
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0490P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .124
_reflns_number_gt                4263
_reflns_number_total             6550
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1100.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '424 K' was changed to '424' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '424 K' was changed to '424' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1887.71(8)
_cod_database_code               2011016
_cod_database_fobs_code          2011016