[Ni(Et~2~PCH~2~NMeCH~2~PEt~2~)~2~]^2+^ as a Functional Model for Hydrogenases
Calvin J. Curtis; Alex Miedaner; Rebecca Ciancanelli; William W. Ellis; Bruce C. Noll; M. Rakowski DuBois; Daniel L. DuBois; Inorganic Chemistry 42 (2003) 216–227; doi:10.1021/ic020610v

data_4312869
_publ_contact_author_address
;
National Renewable Energy Laboratory
1617 Cole Boulevard
Golden, CO 80401-3393
USA
;
_publ_contact_author_email       Dan_Dubois@nrel.gov
_publ_contact_author_name        'Daniel L. DuBois'
_publ_contact_author_phone       '303 384 6171'
_publ_section_title
;
 [Ni(Et~2~PCH~2~NMeCH~2~PEt~2~)~2~]^2+^ as a Functional Model for
 Hydrogenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              216
_journal_page_last               227
_journal_paper_doi               10.1021/ic020610v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C58 H56 N8 Ni P4'
_chemical_formula_weight         1047.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.985(15)
_cell_angle_beta                 102.363(13)
_cell_angle_gamma                99.77(2)
_cell_formula_units_Z            2
_cell_length_a                   12.134(3)
_cell_length_b                   13.922(2)
_cell_length_c                   15.953(3)
_cell_measurement_reflns_used    1001
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      2.345
_cell_volume                     2566.4(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34233
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.9521
_exptl_absorpt_correction_T_min  0.8478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta. Cryst.(1995), A51, 33-38'
_exptl_crystal_colour            yellow-gold
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         12555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                9164
_reflns_number_total             12555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020610v_2.cif
_cod_data_source_block           bc375
_cod_database_code               4312869