(4,6-Dimercapto-1,3,5-triazine-2-thiolato-<i>S</i>^2^)tris(triphenylphosphine-<i>P</i>)gold(I) dimethylformamide solvate
Zhao, Yingjun; Su, Weiping; Cao, Rong; Hong, Maochun; Acta Crystallographica Section C 56 (2000) e331–e332; doi:10.1107/S0108270100009665

data_2011242
_publ_section_title
;(4,6-Dimercapto-1,3,5-triazine-2-thiolato-<i>S</i>^2^)tris(triphenylphosphine-<i>P</i>)gold(I)
 dimethylformamide solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e331
_journal_page_last               e332
_journal_paper_doi               10.1107/S0108270100009665
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Au (C3 H2 N3 S3) (C18 H15 P)3], C3 H7 N O'
_chemical_formula_moiety         'C57 H47 Au N3 P3 S3, C3 H7 N O'
_chemical_formula_sum            'C60 H54 Au N4 O P3 S3'
_chemical_formula_weight         1233.13
_chemical_name_systematic
;(4,6-Dimercapto-1,3,5-triazine-2-thiolato-S^2^)tris(triphenylphosphine-P)gold(I)
dimethylformamide
 solvate
;
_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
_cell_angle_alpha                80.665(2)
_cell_angle_beta                 87.283(2)
_cell_angle_gamma                87.942(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7053(12)
_cell_length_b                   13.9751(12)
_cell_length_c                   14.4614(12)
_cell_measurement_reflns_used    925
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      11.6
_cell_volume                     2729.0(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .985
_diffrn_measured_fraction_theta_max .985
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w
_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  .0353
_diffrn_reflns_av_sigmaI/netI    .0675
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18651
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.943
_exptl_absorpt_correction_T_max  .555
_exptl_absorpt_correction_T_min  .420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(XEMP in SHELXTL; Sheldrick, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.191
_refine_diff_density_min         -.812
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         12409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .967
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0602P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .113
_reflns_number_gt                9513
_reflns_number_total             12409
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0302.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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               2011242