Gold complexes of 3,4-bis(diphenylphosphinoamino)toluene and 1,2-bis(diphenylphosphinoamino)benzene. A comparative study †
Bella, Pedro A.; Crespo, Olga; Fernández, Eduardo J.; Fischer, Axel K.; Jones, Peter G.; Laguna, Antonio; López-de-Luzuriaga, José M.; Monge, Miguel; Journal of the Chemical Society, Dalton Transactions  (1999) 4009–; doi:10.1039/a905857e

data_7027714
_publ_section_title
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 Gold complexes of 3,4-bis(diphenylphosphinoamino)toluene and
 1,2-bis(diphenylphosphinoamino)benzene. A comparative
 study&#x200A;&#x2020;
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_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4009
_journal_paper_doi               10.1039/a905857e
_journal_year                    1999
_chemical_formula_sum            'C72 H35 Au2 Cl4 F30 N2 P2 S2'
_chemical_formula_weight         2159.81
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.44(2)
_cell_angle_beta                 104.18(2)
_cell_angle_gamma                90.93(2)
_cell_formula_units_Z            2
_cell_length_a                   13.651(2)
_cell_length_b                   16.877(2)
_cell_length_c                   17.226(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     3713.5(10)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       \w-scans
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    4.310
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   'multiple scans (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2078
_exptl_crystal_size_max          0.32
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_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_reflns         12491
_refine_ls_number_restraints     166
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_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          1.721
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2291
_reflns_number_gt                5242
_reflns_number_total             12491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            905857esup1.cif
_cod_data_source_block           mno126
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (16
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (26 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_cell_volume        3713.5(8)
_cod_database_code               7027714