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_1540464
_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_formula_moiety         'C25 H44 N Ni O2 P2, B F4'
_chemical_formula_sum            'C25 H44 B F4 N Ni O2 P2'
_chemical_formula_weight         598.07
_chemical_name_common            jonsc15
_chemical_name_systematic
; 
  [(4-Me-t-BuPOCOP)Ni-NCMe]+ [BF4]-
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-08-13 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
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_cell_volume                     1455.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
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_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_max       26
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_diffrn_reflns_number            38303
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        37.785
_diffrn_reflns_theta_max         38.687
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.825
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_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_size_max          0.22
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_refine_diff_density_max         0.635
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_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8221
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0588
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_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^)+(0.0377P)^2^+0.2588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0896
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_reflns_number_gt                6335
_reflns_number_total             8221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc03189c2.cif
_cod_data_source_block           4c
_cod_depositor_comments
'Adding full bibliography for 1540459--1540464.cif.'
_cod_database_code               1540464
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.908
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