Pairwise H2/D2 Exchange and H2 Substitution at a Bimetallic Dinickel(II) Complex Featuring Two Terminal Hydrides.
Manz, Dennis-Helmut; Duan, Peng-Cheng; Dechert, Sebastian; Demeshko, Serhiy; Oswald, Rainer; John, Michael; Mata, Ricardo A.; Meyer, Franc; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b08629

data_4126703
_publ_section_title
;
 Pairwise H2/D2 Exchange and H2 Substitution at a Bimetallic Dinickel(II)
 Complex Featuring Two Terminal Hydrides.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b08629
_journal_year                    2017
_chemical_formula_moiety         'C39 H55 K N6 Ni2'
_chemical_formula_sum            'C39 H55 K N6 Ni2'
_chemical_formula_weight         764.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 98.8790(10)
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_cell_length_b                   17.7079(3)
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_cell_measurement_theta_max      26.735
_cell_measurement_theta_min      1.368
_cell_volume                     7682.6(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2015)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
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_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_source                   'fine-focus sealed tube'
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_refine_ls_number_reflns         16258
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.006
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             16258
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           K2-dm229
_cod_database_code               4126703
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.790
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