Rapid oxidative hydrogen evolution from a family of square-planar nickel hydride complexes
Ramakrishnan, Srinivasan; Chakraborty, Sumit; Brennessel, William W.; Chidsey, Christopher E. D.; Jones, William D.; Chem. Sci. 7 (2016) 117–; doi:10.1039/C5SC03189C

data_1540463
_publ_section_title
;
 Rapid oxidative hydrogen evolution from a family of square-planar nickel
 hydride complexes
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              117
_journal_paper_doi               10.1039/C5SC03189C
_journal_volume                  7
_journal_year                    2016
_chemical_compound_source        hexane/MeOH
_chemical_formula_moiety         'C30 H56 Ni O2 P2'
_chemical_formula_sum            'C30 H56 Ni O2 P2'
_chemical_formula_weight         569.39
_chemical_name_common            jonsc02
_chemical_name_systematic
; 
 (3,5-t-Bu2-t-BuPOCOP)Ni-H
;
_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'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-08-13 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
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_computing_cell_refinement       'SAINT (Bruker, 2013)'
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_diffrn_ambient_temperature      100.0(5)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66747
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       needle
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_refine_ls_hydrogen_treatment    mixed
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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^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                9093
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1540459--1540464.cif.'
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_cod_database_code               1540463
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