Mechanistic Insights on Pd/Cu-Catalyzed Dehydrogenative Coupling of Dimethyl Phthalate
Hirano, Masafumi; Sano, Kosuke; Kanazawa, Yuki; Komine, Nobuyuki; Maeno, Zen; Mitsudome, Takato; Takaya, Hikaru; ACS Catalysis 8 (2018) 5827–; doi:10.1021/acscatal.8b01095

data_4515705
_publ_section_title
;
 Mechanistic Insights on Pd/Cu-Catalyzed Dehydrogenative Coupling of
 Dimethyl Phthalate
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              5827
_journal_paper_doi               10.1021/acscatal.8b01095
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C20 H18 O8'
_chemical_formula_sum            'C20 H18 O8'
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_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.240(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.828(11)
_cell_length_b                   8.059(5)
_cell_length_c                   12.153(8)
_cell_measurement_reflns_used    2084
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.21
_cell_volume                     1844(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0280
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_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808.00
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.058
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_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1394
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cs8b01095_si_002.cif
_cod_data_source_block           Compound_4
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