Dinuclear oxidative addition reactions using an isostructural series of Ni2, Co2, and Fe2 complexes.
Behlen, Michael J.; Zhou, You-Yun; Steiman, Talia J.; Pal, Sudipta; Hartline, Douglas R.; Zeller, Matthias; Uyeda, Christopher; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5493–5497; doi:10.1039/c6dt04465d

data_7041486
_publ_section_title
;
 Dinuclear oxidative addition reactions using an isostructural series of
 Ni2, Co2, and Fe2 complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5493
_journal_page_last               5497
_journal_paper_doi               10.1039/c6dt04465d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C39 H49 Cl N4 Ni2'
_chemical_formula_weight         726.69
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-23 deposited with the CCDC.
2016-12-14 downloaded from the CCDC.
;
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'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
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_computing_structure_refinement
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev816 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 0.965
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'Rigaku Rapid II curved image plate diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.989
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_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_source                   'microfocus X-ray tube'
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_exptl_crystal_size_mid          0.200
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_refine_diff_density_min         -0.477
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_refine_ls_extinction_coef       0.000119(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7043
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+11.0436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4182
_reflns_number_total             7043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04465d2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7041484--7041490.cif.'
_cod_database_code               7041486
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.899
_shelx_res_checksum              83798