Structurally versatile phosphine and amine donors constructed from N-heterocyclic olefin units.
Paisley, Nathan R.; Lui, Melanie W.; McDonald, Robert; Ferguson, Michael J.; Rivard, Eric; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9860–9870; doi:10.1039/c6dt00299d

data_7038437
_publ_section_title
;
 Structurally versatile phosphine and amine donors constructed from
 N-heterocyclic olefin units.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9860
_journal_page_last               9870
_journal_paper_doi               10.1039/c6dt00299d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C43.5 H51 Au Cl N2 P'
_chemical_formula_weight         865.25
_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
;
2016-01-20 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.4585(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   20.8717(14)
_cell_measurement_reflns_used    8164
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      19.37
_cell_measurement_theta_min      2.22
_cell_volume                     4042.8(5)
_computing_cell_refinement       'Bruker SAINT'
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_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      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36511
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         27.608
_diffrn_reflns_theta_min         1.414
_exptl_absorpt_coefficient_mu    3.776
_exptl_absorpt_correction_T_max  0.8649
_exptl_absorpt_correction_T_min  0.5808
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.671
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_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0418P)^2^+2.9153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7578
_reflns_number_total             9373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00299d2.cif
_cod_data_source_block           riv15hf
_cod_depositor_comments
'Adding full bibliography for 7038430--7038439.cif.'
_cod_original_formula_sum        'C43.50 H51 Au Cl N2 P'
_cod_database_code               7038437
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.536
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_shelx_res_checksum              82575
_shelx_fab_checksum              81746