Bis-phosphine allene ligand: coordination chemistry and preliminary applications in catalysis
Avassaya Vanitcha; Cecilia Damelincourt; Geoffrey Gontard; Nicolas Vanthuyne; Virginie Mouries-Mansuy; Louis Fensterbank; Chem.Commun. 52 (2016) 6785–; doi:

data_7119132
_publ_section_title
;
 Bis-phosphine allene ligand: coordination chemistry and preliminary
 applications in catalysis
;
_journal_name_full               Chem.Commun.
_journal_page_first              6785
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C78 H60 Au2 Cl2 P4, C H2 Cl2, C3 H6 O'
_chemical_formula_sum            'C82 H68 Au2 Cl4 O P4'
_chemical_formula_weight         1728.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-19 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                93.515(3)
_cell_angle_beta                 96.512(3)
_cell_angle_gamma                112.335(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7889(5)
_cell_length_b                   16.3920(6)
_cell_length_c                   19.0982(7)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      66.56
_cell_measurement_theta_min      2.94
_cell_volume                     3655.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         micro-source
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71019
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.902
_diffrn_reflns_theta_min         3.773
_exptl_absorpt_coefficient_mu    9.957
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.920
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         12773
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0456P)^2^+49.8562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                10247
_reflns_number_total             12773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc02316a2.cif
_cod_data_source_block           Compound-8
_cod_original_cell_volume        3655.6(2)
_cod_database_code               7119132
_shelx_shelxl_version_number     2014/7