Mono- and Diylide-substituted Phosphines (YPhos): Impact of the Ligand Properties on the Catalytic Activity in Gold(I)-Catalysed Hydroaminations
Schwarz, Christopher; Handelmann, Jens; Baier, Daniel M.; Ouissa, Alina; Gessner, Viktoria H.; Catalysis Science & Technology  (2019) –; doi:10.1039/C9CY01861A

data_1552873
_publ_section_title
;
 Mono- and Diylide-substituted Phosphines (YPhos): Impact of the Ligand
 Properties on the Catalytic Activity in Gold(I)-Catalysed Hydroaminations
;
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_paper_doi               10.1039/C9CY01861A
_journal_year                    2019
_chemical_formula_moiety         'C52 H48 N2 O3 P3 Rh, 3(C H Cl3)'
_chemical_formula_sum            'C55 H51 Cl9 N2 O3 P3 Rh'
_chemical_formula_weight         1302.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-26 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.9893(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.00739(5)
_cell_length_b                   22.02102(12)
_cell_length_c                   24.05162(13)
_cell_measurement_reflns_used    33764
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.1580
_cell_measurement_theta_min      2.7420
_cell_volume                     5680.79(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_molecular_graphics    'SHELXLE-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            51112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.997
_diffrn_reflns_theta_min         2.753
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.487
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0391P)^2^+5.7454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11147
_reflns_number_total             11595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cy01861a2.cif
_cod_data_source_block           CS066
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1552873
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              94301