Mononuclear, Dinuclear, and Hexanuclear Gold(I) Complexes with (aza-15-crown-5)Dithiocarbamate
Javier Arias; Manuel Bardají; Pablo Espinet; Inorganic Chemistry 47 (2008) 1597–1606; doi:10.1021/ic702252j

data_4304696
_publ_contact_author_address
;
 IU CINQUIMA/Quimica Inorganica, Facultad de Ciencias, 
Universidad de Valladolid. E-47071 Valladolid, Spain
;
_publ_contact_author_email       espinet@qi.uva.es
_publ_contact_author_fax         '+34 983 423013'
_publ_contact_author_name        'Pablo Espinet'
_publ_contact_author_phone       '+34 983 423231'
_publ_section_title
;
Mononuclear, Dinuclear, and Hexanuclear Gold(I) Complexes with
(aza-15-crown-5)Dithiocarbamate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1597
_journal_page_last               1606
_journal_paper_doi               10.1021/ic702252j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C29 H35 Au N O4 P S2'
_chemical_formula_weight         753.64
_chemical_name_systematic
; 
 ? 
;
_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                76.475(16)
_cell_angle_beta                 78.053(16)
_cell_angle_gamma                81.773(17)
_cell_formula_units_Z            2
_cell_length_a                   8.877(9)
_cell_length_b                   9.245(9)
_cell_length_c                   19.55(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1519(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6552
_diffrn_reflns_theta_full        23.18
_diffrn_reflns_theta_max         23.18
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    5.068
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS; a Program for Absorption Correction with the
Siemens SMART system (1996).
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.708
_refine_diff_density_min         -3.089
_refine_diff_density_rms         0.248
_refine_ls_extinction_coef       0.0003(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1455P)^2^+0.5364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                3745
_reflns_number_total             4179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702252j-file002_4.cif
_cod_data_source_block           aj332pm
_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 
;
_cod_database_code               4304696