Dinuclear Systems in the Efficient Nickel-Catalyzed Kumada‒Tamao‒Corriu Cross-Coupling of Aryl Halides
Matsubara, Kouki; Yamamoto, Hitomi; Miyazaki, Satoshi; Inatomi, Takahiro; Nonaka, Keita; Koga, Yuji; Yamada, Yuji; Veiros, Luis F.; Kirchner, Karl; Organometallics 36 (2016) 255–; doi:10.1021/acs.organomet.6b00451

data_4088791
_publ_section_title
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 Dinuclear Systems in the Efficient Nickel-Catalyzed Kumada--Tamao--Corriu
 Cross-Coupling of Aryl Halides
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              255
_journal_paper_doi               10.1021/acs.organomet.6b00451
_journal_volume                  36
_journal_year                    2016
_chemical_formula_moiety         'C61 H79 Cl N4 Ni2'
_chemical_formula_sum            'C61 H79 Cl N4 Ni2'
_chemical_formula_weight         1021.11
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 106.4400(10)
_cell_angle_gamma                90.00
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_cell_length_b                   23.765(3)
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_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
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_computing_publication_material  'CrystalStructure 3.8'
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_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44597
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_number_reflns         12523
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_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+7.3935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                10944
_reflns_number_total             12687
_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           1a
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        5524.4(11)
_cod_database_code               4088791