Co-catalysis of a bi-functional ligand containing phosphine and Lewis acidic phosphonium for hydroformylation–acetalization of olefins
Li, Yong-Qi; Wang, Peng; Liu, Huan; Lu, Yong; Zhao, Xiao-Li; Liu, Ye; Green Chem. 18 (2016) 1798–; doi:10.1039/C5GC02127H

data_7223250
_publ_section_title
;
 Co-catalysis of a bi-functional ligand containing phosphine and Lewis
 acidic phosphonium for hydroformylation--acetalization of olefins
;
_journal_issue                   6
_journal_name_full               'Green Chem.'
_journal_page_first              1798
_journal_paper_doi               10.1039/C5GC02127H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C40 H34 F6 N4 O6 P2 S2'
_chemical_formula_weight         906.77
_chemical_name_systematic
'1,3-Bis(1-methyl-2-diphenylphosphino-3-methylimidazolium)benzene triflate '
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-27 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                67.615(2)
_cell_angle_beta                 78.550(2)
_cell_angle_gamma                62.440(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0858(11)
_cell_length_b                   14.4866(11)
_cell_length_c                   15.7112(12)
_cell_measurement_temperature    173(2)
_cell_volume                     2627.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29139
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.8941
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+1.9499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                6976
_reflns_number_total             9184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5gc02127h2.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223249--7223251.cif.
;
_cod_original_cell_volume        2627.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223250