Reactivity of phospha-Wittig reagents towards NHCs and NHOs.
Gupta, Priyanka; Siewert, Jan-Erik; Wellnitz, Tim; Fischer, Malte; Baumann, Wolgang; Beweries, Torsten; Hering-Junghans, Christian; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1838–1844; doi:10.1039/d1dt00071c

data_7706405
_publ_section_title
;
 Reactivity of phospha-Wittig reagents towards NHCs and NHOs.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1838
_journal_page_last               1844
_journal_paper_doi               10.1039/d1dt00071c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2 (C41 H57 N2 P), C6 H14'
_chemical_formula_sum            'C88 H128 N4 P2'
_chemical_formula_weight         1303.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-27 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                86.6392(22)
_cell_angle_beta                 87.4849(22)
_cell_angle_gamma                84.6245(21)
_cell_formula_units_Z            2
_cell_length_a                   9.8045(4)
_cell_length_b                   17.1656(8)
_cell_length_c                   24.3050(11)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.68
_cell_measurement_theta_min      2.59
_cell_volume                     4062.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         microfocus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            71311
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.761
_diffrn_reflns_theta_max         66.761
_diffrn_reflns_theta_min         1.822
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_description       plate
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         14362
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0821P)^2^+1.0853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11989
_reflns_number_total             14362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00071c2.cif
_cod_data_source_block           ax1935_MesStarP_MeIMes_cmp8
_cod_depositor_comments
'Adding full bibliography for 7706402--7706412.cif.'
_cod_database_code               7706405
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              43716