Electronic Structure of a Binuclear Nickel Complex of Relevance to [NiFe] Hydrogenase
Maurice van Gastel; Jennifer L. Shaw; Alexander J. Blake; Marco Flores; Martin Schröder; Jonathan McMaster; Wolfgang Lubitz; Inorganic Chemistry 47 (2008) 11688–11697; doi:10.1021/ic801383x

data_4306556
_publ_section_title
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Electronic Structure of a Binuclear Nickel Complex of Relevance to [NiFe]
Hydrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11688
_journal_page_last               11697
_journal_paper_doi               10.1021/ic801383x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C48 H52 Cl4 N8 Ni4 O8 S4, 12(Cl O4), 15(H2 O)'
_chemical_formula_sum            'C48 H82 Cl16 N8 Ni4 O71 S4'
_chemical_formula_weight         2837.5
_chemical_name_systematic
; 
 ? 
;
_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           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.431(2)
_cell_angle_beta                 111.058(2)
_cell_angle_gamma                90.606(2)
_cell_formula_units_Z            1
_cell_length_a                   13.239(2)
_cell_length_b                   13.607(2)
_cell_length_c                   14.751(2)
_cell_measurement_reflns_used    2748
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.2
_cell_volume                     2479.5(6)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    ' ?'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15639
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       column
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.38
_refine_diff_density_min         -0.72
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         10919
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.116
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.070P)^2^+4.46P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.136
_refine_ls_wR_factor_ref         0.164
_reflns_number_gt                6411
_reflns_number_total             10919
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic801383x_si_002.cif
_cod_data_source_block           ni23ns
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306556