Dinickel complexes of disubstituted benzoate polydentate ligands: mimics for the active site of urease
Lee, Way-Zen; Tseng, Huan-Sheng; Ku, Meng-Yu; Kuo, Ting-Shen; Dalton Transactions  (2008) 2538–2541; doi:10.1039/b803094b

data_7004144
_publ_section_title
;
 Dinickel complexes of disubstituted benzoate polydentate ligands:
 mimics for the active site of urease
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2538
_journal_page_last               2541
_journal_paper_doi               10.1039/b803094b
_journal_year                    2008
_chemical_formula_moiety         'C35 H36 N10 Ni2 O12'
_chemical_formula_sum            'C35 H36 N10 Ni2 O12'
_chemical_formula_weight         906.16
_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                81.222(2)
_cell_angle_beta                 82.826(2)
_cell_angle_gamma                89.510(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6704(4)
_cell_length_b                   14.8713(6)
_cell_length_c                   15.0500(8)
_cell_measurement_reflns_used    27775
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     1902.70(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack (O & Mr 1997)'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.1140
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28591
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.9553
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         6865
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0693
_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^)+(0.1032P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1979
_reflns_number_gt                3814
_reflns_number_total             6865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803094b.txt
_cod_data_source_block           5780
_cod_database_code               7004144