Versatility and adaptative behaviour of the P^N chelating ligand MeDalphos within gold(i) π complexes
Navarro, Miquel; Toledo, Alberto; Mallet-Ladeira, Sonia; Sosa Carrizo, E. Daiann; Miqueu, Karinne; Bourissou, Didier; Chemical Science 11 (2020) 2750–2758; doi:10.1039/C9SC06398F

data_1557238
_publ_section_title
;
 Versatility and adaptative behaviour of the P^N chelating ligand
 MeDalphos within gold(i) \p complexes
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              2750
_journal_page_last               2758
_journal_paper_doi               10.1039/C9SC06398F
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H34 Au B10 P2, F6 Sb, C H2 Cl2'
_chemical_formula_sum            'C29 H36 Au B10 Cl2 F6 P2 Sb'
_chemical_formula_weight         1058.25
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2019-11-25 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.633(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0221(4)
_cell_length_b                   13.3021(5)
_cell_length_c                   14.7578(6)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      72.23
_cell_measurement_theta_min      3.32
_cell_volume                     1957.94(13)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33142
_diffrn_reflns_point_group_measured_fraction_full 0.869
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.227
_diffrn_reflns_theta_min         3.322
_diffrn_source_type              'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    14.88
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.939
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 2613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6696
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+1.6876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    0.739
_reflns_Friedel_fraction_max     0.731
_reflns_number_gt                6473
_reflns_number_total             6696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc06398f2.cif
_cod_data_source_block           MNB443
_cod_depositor_comments
;Adding full bibliography for 1557234--1557239.cif.

 Adding full bibliography for 1557234--1557239.cif.
;
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               1557238
_shelx_res_checksum              91468