Bis(<i>N</i>,<i>N</i>'-dimethylthiourea-<i>S</i>)gold(I) Perchlorate and Bis(<i>N</i>,<i>N</i>'-diethylthiourea-<i>S</i>)gold(I) Perchlorate
Richard J. Staples; John P. Fackler Jr; Juan Costamagna; Acta Crystallographica Section C 53 (1997) 1555–1558; doi:10.1107/S0108270197008317

data_2006680
_publ_section_title
;
 Bis(<i>N</i>,<i>N</i>'-dimethylthiourea-<i>S</i>)gold(I) Perchlorate
 and Bis(<i>N</i>,<i>N</i>'-diethylthiourea-<i>S</i>)gold(I)
 Perchlorate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1555
_journal_page_last               1558
_journal_paper_doi               10.1107/S0108270197008317
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Au (C5 H12 N2 S1)2],Cl O4'
_chemical_formula_moiety         'C10 H24 Au N4 S2, Cl O4'
_chemical_formula_structural     '[Au(SC(NEt)2)2]ClO4'
_chemical_formula_sum            'C10 H24 Au Cl N4 O4 S2'
_chemical_formula_weight         560.87
_chemical_name_systematic
;
 Bis(diethylthiourea)gold(I) percholorate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2780(10)
_cell_length_b                   12.127(3)
_cell_length_c                   21.118(6)
_cell_measurement_reflns_used    1624
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.2
_cell_volume                     1863.9(7)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'ASTRO (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       \w
_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  0.1055
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6226
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 'beginning & end'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    8.280
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   'semi-empirical (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         '0.980 (located 1.15 \%A from Au)'
_refine_diff_density_min         '-1.098 (located 1.15 \%A from Au)'
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.14(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.116
_refine_ls_goodness_of_fit_obs   1.196
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2395
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.168
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_obs          .0915
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+62.4990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1714
_refine_ls_wR_factor_obs         .1505
_reflns_number_observed          1659
_reflns_number_total             2395
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1036.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+62.4990P] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+62.4990P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1863.7(8)
_cod_database_code               2006680