Tetraphenylphosphonium tetrakis(1-methyl-1,2,3,4-tetrazole-5-thiolato-<i>S</i>)aurate(III) hemihydrate
Schulz Lang, Ernesto; Dahmer, Marisa; Abram, Ulrich; Acta Crystallographica Section C 55 (1999) 854–856; doi:10.1107/S0108270199004357

data_2008594
_publ_section_title
;
 Tetraphenylphosphonium
 tetrakis(1-methyl-1,2,3,4-tetrazole-5-thiolato-<i>S</i>)aurate(III)
 hemihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              854
_journal_page_last               856
_journal_paper_doi               10.1107/S0108270199004357
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C24 H20 P) [Au (C2 H3 N4 S)4], 0.5H2 O1'
_chemical_formula_moiety         'C24 H20 P 1+, C8 H12 N16 Au S4 1-, 0.5H2 O1'
_chemical_formula_sum            'C32 H33 Au N16 O0.5 P S4'
_chemical_formula_weight         1005.91
_chemical_name_systematic
'tetraphenylphosphonium tetra(1-methyl-1,2,3,4-tetrazol-5-thiolato)aurate(III)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.460(4)
_cell_length_b                   6.5520(5)
_cell_length_c                   32.603(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      13.34
_cell_measurement_theta_min      9.45
_cell_volume                     3836.9(12)
_computing_cell_refinement       'SET4 in CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1998)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 0.459
_diffrn_measured_fraction_theta_max 0.459
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5168
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.145
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(PLATON; Spek, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.649
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0281P)^2^+6.6510P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                3214
_reflns_number_total             4177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1415.cif
_cod_data_source_block           autetp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0281P)^2^+6.6510P] 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^)+(0.0281P)^2^+6.6510P] 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        3836.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C32 H33 Au N16 O0.50 P S4'
_cod_database_code               2008594
_cod_database_fobs_code          2008594