Norbornadiene as a Building Block for the Synthesis of Linked Benzazocinones and Benzazocinium Salts through Tetranuclear Carbopalladated Intermediates
García-López, José Antonio; Frutos-Pedreño, Roberto; Bautista, Delia; Saura-Llamas, Isabel; Vicente, José; Organometallics 36 (2017) 372–; doi:10.1021/acs.organomet.6b00795

data_4086886
_publ_section_title
;
 Norbornadiene as a Building Block for the Synthesis of Linked
 Benzazocinones and Benzazocinium Salts through Tetranuclear
 Carbopalladated Intermediates
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              372
_journal_paper_doi               10.1021/acs.organomet.6b00795
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C57 H78 Cl4 N4 O Pd4'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_cell_length_b                   21.0322(10)
_cell_length_c                   25.4325(13)
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_cell_measurement_theta_min      2.41
_cell_volume                     6625.7(6)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2011)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w-scans and phi scans'
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_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_theta_max         30.623
_diffrn_reflns_theta_min         1.980
_diffrn_source                   'high brilliance microfocus sealed tube '
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     1325
_refine_ls_number_reflns         40718
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+17.6544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
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_reflns_number_gt                26757
_reflns_number_total             40718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00795_si_002.cif
_cod_data_source_block           rfi03_platon_sq
_cod_depositor_comments
'Adding full bibliography for 4086885--4086890.cif.'
_cod_database_code               4086886
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              88067
_shelx_hkl_checksum              66790
_shelx_fab_checksum              25896