Complexes with S-Donor Ligands. 7. New 1,1-Ethylenedithiolato Complexes of Thallium(I), Gold(I), and Gold(III): Syntheses, Structure, and Molecular cubic Hyperpolarizabilities
José Vicente; María Teresa Chicote; Pablo González-Herrero; Peter G. Jones; Mark G. Humphrey; Marie P. Cifuentes; Marek Samoc; Barry Luther-Davies; Inorganic Chemistry 38 (1999) 5018–5026; doi:10.1021/ic990379u

data_4322346
_publ_section_title
;
 Complexes with S-Donor Ligands. 7. New 1,1-Ethylenedithiolato Complexes
 of Thallium(I), Gold(I), and Gold(III): Syntheses, Structure, and
 Molecular cubic Hyperpolarizabilities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5018
_journal_page_last               5026
_journal_paper_doi               10.1021/ic990379u
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C43.5 H39 Au Cl2 N O2.5 P2 S2'
_chemical_formula_weight         1009.68
_chemical_name_systematic
;
 ?
;
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_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                101.078(10)
_cell_angle_beta                 98.179(10)
_cell_angle_gamma                102.857(10)
_cell_formula_units_Z            4
_cell_length_a                   9.8414(14)
_cell_length_b                   17.337(2)
_cell_length_c                   26.086(3)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      3.5
_cell_volume                     4178.0(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w-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  0.0250
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.127
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_refine_diff_density_rms         0.094
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_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
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_refine_ls_number_reflns         14587
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_refine_ls_restrained_S_obs      0.965
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_refine_ls_shift/esd_max         -0.002
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0646
_refine_ls_wR_factor_obs         0.0605
_reflns_number_observed          10531
_reflns_number_total             14587
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990379u.cif
_cod_data_source_block           mayo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (26 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0312P)^2^] 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^)+(0.0312P)^2^]
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        4178.0(9)
_cod_original_formula_sum        'C43.50 H39 Au Cl2 N O2.50 P2 S2'
_cod_database_code               4322346