Engaging Dual Donor Sites within an N-Heterocyclic Olefin Phosphine Ligand
Lui, Melanie W.; Shynkaruk, Olena; Oakley, Meagan; Sinelnikov, Regina; McDonald, Robert; Ferguson, Michael J.; Meldrum, Al; Klobukowski, Mariusz; Rivard, Eric; Dalton Trans.  (2017) –; doi:10.1039/C7DT00398F

data_7042656
_publ_section_title
;
 Engaging Dual Donor Sites within an N-Heterocyclic Olefin Phosphine
 Ligand
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00398F
_journal_year                    2017
_chemical_formula_moiety         'C40 H47 Au I N2 P, 0.5(C6 H14)'
_chemical_formula_sum            'C43 H54 Au I N2 P'
_chemical_formula_weight         953.72
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-24 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4577(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3405(4)
_cell_length_b                   18.0429(7)
_cell_length_c                   21.9333(8)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.15
_cell_measurement_theta_min      4.07
_cell_volume                     4057.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27037
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.255
_diffrn_reflns_theta_min         3.182
_exptl_absorpt_coefficient_mu    13.380
_exptl_absorpt_correction_T_max  0.6165
_exptl_absorpt_correction_T_min  0.2555
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0070P)^2^+10.0471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7414
_reflns_number_total             7725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00398f2.cif
_cod_data_source_block           riv1697
_cod_database_code               7042656
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.294
_shelx_estimated_absorpt_t_max   0.554
_shelx_res_checksum              37224