Synthesis of new styrylarenes via Suzuki-Miyaura coupling catalysed by highly active, well-defined palladium catalysts.
Majchrzak, Mariusz; Kostera, Sylwia; Kubicki, Maciej; Kownacki, Ireneusz; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15535–15539; doi:10.1039/c3dt52063c

data_7023777
_publ_section_title
;
 Synthesis of new styrylarenes via Suzuki-Miyaura coupling catalysed by
 highly active, well-defined palladium catalysts.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15535
_journal_page_last               15539
_journal_paper_doi               10.1039/c3dt52063c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C53 H78 O P2 Pd, C6 H6'
_chemical_formula_sum            'C59 H84 O P2 Pd'
_chemical_formula_weight         977.60
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.300(6)
_cell_angle_beta                 97.933(6)
_cell_angle_gamma                98.049(6)
_cell_formula_units_Z            2
_cell_length_a                   10.6036(7)
_cell_length_b                   15.6718(11)
_cell_length_c                   16.8115(13)
_cell_measurement_reflns_used    2523
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1653
_cell_measurement_theta_min      2.8640
_cell_volume                     2738.8(3)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.1637
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18598
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.4 (release 09-12-2010 CrysAlis171 .NET)
(compiled Dec 9 2010,10:47:41)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9629
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                4997
_reflns_number_total             9629
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt52063c.txt
_cod_data_source_block           1
_cod_database_code               7023777