(μ-Piperazine-1,4-dicarbodithioato-κ^4^<i>S</i>^1^,<i>S</i>^1'^:<i>S</i>^4^,<i>S</i>^4'^)bis[bis(triphenylphosphane-κ<i>P</i>)gold(I)] chloroform disolvate
Guzei, Ilia A.; Spencer, Lara C.; Lillywhite, Stacy; Darkwa, James; Acta Crystallographica Section E 67 (2011) m1629–m1630; doi:10.1107/S1600536811044229

data_2232411
_publ_section_title
;
 (\m-Piperazine-1,4-dicarbodithioato-\k^4^<i>S</i>^1^,<i>S</i>^1'^:<i>S</i>^4^,<i>S</i>^4'^)bis[bis(triphenylphosphane-\k<i>P</i>)gold(I)]
 chloroform disolvate
;
_journal_coeditor_code           NG5253
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1629
_journal_page_last               m1630
_journal_paper_doi               10.1107/S1600536811044229
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Au2 (C6 H8 N2 S4) (C18 H15 P)4], 2C H Cl3'
_chemical_formula_moiety         'C78 H68 Au2 N2 P4 S4, 2(C H Cl3)'
_chemical_formula_sum            'C80 H70 Au2 Cl6 N2 P4 S4'
_chemical_formula_weight         1918.13
_chemical_name_systematic
;
(\m-Piperazine-1,4-dicarbodithioato-
\k^4^<i>S</i>^1^,<i>S</i>^1'^:<i>S</i>^4^,<i>S</i>^4'^)
bis[bis(triphenylphosphane-\k<i>P</i>)gold(I)] chloroform disolvate
;
_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
_cell_angle_alpha                119.572(2)
_cell_angle_beta                 101.544(2)
_cell_angle_gamma                96.039(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8455(17)
_cell_length_b                   13.2879(10)
_cell_length_c                   13.4197(9)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.6517
_cell_measurement_theta_min      3.6156
_cell_volume                     1895.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL(Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and modiCIFer
(Guzei, 2007)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008), FCF_filter (Guzei, 2007) and INSerter
(Guzei, 2007)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '0.50\% \w and 0.5 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30338
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         72.25
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    11.304
_exptl_absorpt_correction_T_max  0.1398
_exptl_absorpt_correction_T_min  0.0833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         2.398
_refine_diff_density_min         -1.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          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^)+(0.0416P)^2^+3.5159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                7080
_reflns_number_total             7089
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5253.cif
_cod_data_source_block           I
_cod_database_code               2232411
_cod_database_fobs_code          2232411