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_7042655
_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 Cl Cu N2 P, 0.5(C7 H8)'
_chemical_formula_sum            'C43.5 H51 Cl Cu N2 P'
_chemical_formula_weight         731.82
_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                 99.4697(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.82456(15)
_cell_length_b                   20.1043(3)
_cell_length_c                   20.4797(3)
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.66
_cell_measurement_theta_min      4.40
_cell_volume                     3989.94(10)
_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    'DIRDIF-2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.978
_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  0.0222
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28198
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.088
_diffrn_reflns_theta_min         3.101
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_T_max  0.9109
_exptl_absorpt_correction_T_min  0.5673
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       prism
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+1.7991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7415
_reflns_number_total             7929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00398f2.cif
_cod_data_source_block           riv1636
_cod_original_formula_sum        'C43.50 H51 Cl Cu N2 P'
_cod_database_code               7042655
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.490
_shelx_estimated_absorpt_t_max   0.843
_shelx_res_checksum              36945