Synthesis of new Pro-PYE ligands as co-catalysts toward Pd-catalyzed Heck–Mizoroki cross coupling reactions
Munir, Naima; Masood, Sara; Liaqat, Faroha; Tahir, Muhammad Nawaz; Yousuf, Sammer; Kalsoom, Saima; Mughal, Ehsan Ullah; Sumrra, Sajjad Hussain; Maalik, Aneela; Zafar, Muhammad Naveed; RSC Advances 9 (2019) 37986–; doi:10.1039/C9RA07912B

data_7235252
_publ_section_title
;
 Synthesis of new Pro-PYE ligands as co-catalysts toward Pd-catalyzed
 Heck--Mizoroki cross coupling reactions
;
_journal_issue                   65
_journal_name_full               'RSC Advances'
_journal_page_first              37986
_journal_paper_doi               10.1039/C9RA07912B
_journal_volume                  9
_journal_year                    2019
_chemical_formula_iupac          'C16 H20 F6 N4 O6 S2'
_chemical_formula_moiety         '	C14 H20 N4, 2(C F3 O3 S)'
_chemical_formula_sum            'C16 H20 F6 N4 O6 S2'
_chemical_formula_weight         542.48
_chemical_melting_point          '232 ?C'
_chemical_name_systematic
'(2E,2'E)-N,N'-(ethane-1,2-diyl)bis(1-methylpyridin-2(1H)-iminium) di-trifluoromethanesulfonate'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-05 deposited with the CCDC.	2019-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.010(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7528(5)
_cell_length_b                   20.0716(17)
_cell_length_c                   8.2927(9)
_cell_measurement_reflns_used    2027
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.865
_cell_measurement_theta_min      2.727
_cell_volume                     1090.55(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2018/3  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.60
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7473
_diffrn_reflns_theta_full        27.865
_diffrn_reflns_theta_max         27.865
_diffrn_reflns_theta_min         2.727
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'brown solid'
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.050
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.3247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                2027
_reflns_number_total             2574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9ra07912b2.cif
_cod_data_source_block           srm2bqau
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235252
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              35130