Synthesis of homo- and hetero-polynuclear coinage metal complexes of 2-(diphenylphosphino)aniline
Crespo, Olga; Fernández, Eduardo J.; Gil, Manuel; Concepción Gimeno, M.; Jones, Peter G.; Laguna, Antonio; López-de-Luzuriaga, José M.; Elena Olmos, M.; Journal of the Chemical Society, Dalton Transactions  (2002) 1319–; doi:10.1039/b110398a

data_7702762
_publ_section_title
;
 Synthesis of homo- and hetero-polynuclear coinage metal complexes of
 2-(diphenylphosphino)aniline
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1319
_journal_paper_doi               10.1039/b110398a
_journal_year                    2002
_chemical_formula_sum            'C56 H50 Au Cl2 F3 N3 O3 P3 S'
_chemical_formula_weight         1262.83
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.310(12)
_cell_angle_beta                 92.877(14)
_cell_angle_gamma                103.841(12)
_cell_formula_units_Z            2
_cell_length_a                   11.5579(18)
_cell_length_b                   12.209(2)
_cell_length_c                   20.646(3)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.41
_cell_measurement_theta_min      5.05
_cell_volume                     2759.4(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        '&#x00EF;Siemens XSCANS''
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  '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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11619
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.943
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment
;
NH defined with distance restaints and fixed U, others riding 
(rigid methyl groups)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         9641
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                7533
_reflns_number_total             9641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110398a.txt
_cod_data_source_block           notsmal
_cod_original_cell_volume        2759.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702762