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_7223249
_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            'C36 H28 N4 P2'
_chemical_formula_weight         578.56
_chemical_name_systematic
'1, 3-Bis(2-diphenylphosphino-3-methylimidazolyl)benzene'
_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                100.0760(10)
_cell_angle_beta                 90.9690(10)
_cell_angle_gamma                92.4060(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8542(3)
_cell_length_b                   12.9976(4)
_cell_length_c                   14.0901(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1594.63(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18859
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.9486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5603
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0713P)^2^+0.7406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                4308
_reflns_number_total             5603
_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_sg_symbol_H-M      P-1
_cod_database_code               7223249