Phosphorus-containing hybrid calixphyrins: promising mixed-donor ligands for visible and efficient palladium catalysts.
Matano, Yoshihiro; Miyajima, Tooru; Nakabuchi, Takashi; Imahori, Hiroshi; Ochi, Noriaki; Sakaki, Shigeyoshi; Journal of the American Chemical Society 128 (2006) 11760–11761; doi:10.1021/ja0640039

data_4101362
_publ_section_title
;
 Phosphorus-containing hybrid calixphyrins: promising mixed-donor
 ligands for visible and efficient palladium catalysts.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11760
_journal_page_last               11761
_journal_paper_doi               10.1021/ja0640039
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C46 H41 Cl2 N2 P Pd S '
_chemical_formula_sum            'C46 H41 Cl2 N2 P Pd S'
_chemical_formula_weight         862.18
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.3576(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   22.055(5)
_cell_length_b                   12.648(3)
_cell_length_c                   27.807(7)
_cell_measurement_reflns_used    8385
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     7674(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            29727
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             3536.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8751
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0618P)^2^+37.4836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                8253
_reflns_number_total             8751
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0640039si20060607_072051.cif
_cod_data_source_block           '__Pd_calix'
_cod_original_formula_sum        'C46 H41 Cl2 N2 P Pd S '
_cod_database_code               4101362