Self-Assembly of Gold(I) Compounds with (Aza-15-crown-5)dithiocarbamate and 2-Mercapto-4-methyl-5-thiazoleacetic Acid
Tzeng, Biing-Chiau; Liu, Wei-Hsin; Liao, Ju-Hsiou; Lee, Gene-Hsiang; Peng, Shie-Ming; Crystal Growth & Design 4 (2004) 573–; doi:10.1021/cg034198l

data_4505325
_publ_section_title
;
 Self-Assembly of Gold(I) Compounds with (Aza-15-crown-5)dithiocarbamate
 and 2-Mercapto-4-methyl-5-thiazoleacetic Acid
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              573
_journal_paper_doi               10.1021/cg034198l
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C9 H13 Au N2 O3 S2'
_chemical_formula_weight         458.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.3972(9)
_cell_length_b                   14.3972(9)
_cell_length_c                   26.008(3)
_cell_measurement_temperature    273(2)
_cell_volume                     5390.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0985
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16452
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    11.223
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3456
_refine_diff_density_max         1.258
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.000000(15)
_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   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          6.380
_refine_ls_shift/su_mean         0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                2112
_reflns_number_total             3250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034198lsi20031029_100812.cif
_cod_data_source_block           aussm
_cod_database_code               4505325