Heterometallic Pd(II)-Ni(II) Complexes with meso-Substituted Dibenzotetraaza[14]annulene: Double C-H Bond Activation and Formation of a Rectangular Tetradibenzotetraaza[14]annulene.
Khaledi, Hamid; Olmstead, Marilyn M.; Fukuda, Takamitsu; Mohd Ali, Hapipah; Inorganic chemistry 53 (2014) 11348–11350; doi:10.1021/ic5019828

data_4341311
_publ_section_title
;
 Heterometallic Pd(II)-Ni(II) Complexes with meso-Substituted
 Dibenzotetraaza[14]annulene: Double C-H Bond Activation and Formation of
 a Rectangular Tetradibenzotetraaza[14]annulene.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11348
_journal_page_last               11350
_journal_paper_doi               10.1021/ic5019828
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C152 H120 N24 Ni4 Pd4, 6.2(C3 H6 O)'
_chemical_formula_sum            'C170.6 H157.2 N24 Ni4 O6.2 Pd4'
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_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_volume                     4403.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
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_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
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_exptl_absorpt_correction_T_max  0.746
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            red
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_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1088
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_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^)+(0.1658P)^2^+6.5924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11064
_reflns_number_total             15906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5019828_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4341308--4341311.cif.'
_cod_original_formula_sum        'C170.60 H157.20 N24 Ni4 O6.20 Pd4'
_cod_database_code               4341311
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2014/6
_shelx_res_checksum              76020
_shelx_hkl_checksum              81625
_shelx_fab_checksum              44884