Imidazole-Containing (N3S)-NiII Complexes Relating to Nickel Containing Biomolecules
Roxanne M. Jenkins; Michael L. Singleton; Elky Almaraz; Joseph H. Reibenspies; Marcetta Y. Darensbourg; Inorganic Chemistry 48 (2009) 7280–7293; doi:10.1021/ic900778k

data_4302849
_publ_section_title
;
Imidazole-Containing (N3S)-NiII Complexes Relating to Nickel Containing
Biomolecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7280
_journal_page_last               7293
_journal_paper_doi               10.1021/ic900778k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C14 H25 Cl N4 Ni S2'
_chemical_formula_weight         407.66
_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           SHELXL-97
_cell_angle_alpha                75.918(9)
_cell_angle_beta                 71.534(9)
_cell_angle_gamma                71.494(9)
_cell_formula_units_Z            2
_cell_length_a                   7.409(4)
_cell_length_b                   11.169(6)
_cell_length_c                   11.640(6)
_cell_measurement_reflns_used    688
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.48
_cell_volume                     855.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3126
_diffrn_reflns_av_sigmaI/netI    0.2963
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9125
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_correction_T_min  0.7868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3810
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                2045
_reflns_number_total             3810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900778k_si_002_4.cif
_cod_data_source_block           niimidm
_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               4302849