Tris(amido)tingold Complexes in Different Oxidation States. First Structural Characterization of a Sn-Au-Au-Sn Linear Chain
Bernd Findeis; Maria Contel; Lutz H. Gade; Mariano Laguna; M. Concepción Gimeno; Ian J. Scowen; Mary McPartlin; Inorganic Chemistry 36 (1997) 2386–2390; doi:10.1021/ic961423y

data_4323457
_publ_section_title
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 Tris(amido)tingold Complexes in Different Oxidation States. First
 Structural Characterization of a Sn-Au-Au-Sn Linear Chain
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2386
_journal_page_last               2390
_journal_paper_doi               10.1021/ic961423y
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C84 H112 Au2 N6 P2 Si8 Sn2'
_chemical_formula_weight         2123.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.923(4)
_cell_length_b                   20.274(7)
_cell_length_c                   18.255(6)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     4626(3)
_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       theta-2theta
_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  0.1105
_diffrn_reflns_av_sigmaI/netI    0.1267
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7047
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.877
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       prism
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.702
_refine_diff_density_min         -3.231
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.894
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5948
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      0.909
_refine_ls_restrained_S_obs      1.003
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         -0.457
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1204
_refine_ls_wR_factor_obs         0.1034
_reflns_number_observed          3663
_reflns_number_total             5958
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961423y.cif
_cod_data_source_block           concha15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.0000P] 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^)+(0.0538P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Heavy-atom method' was changed
to 'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        4626.3(26)
_cod_database_code               4323457