Dinuclear Nickel(II) Complexes of Phenol-Based "End-Off" Compartmental Ligands and Their Urea Adducts Relevant to the Urease Active Site
Takeichiro Koga; Hideki Furutachi; Takako Nakamura; Nobuo Fukita; Masaaki Ohba; Kazuhiro Takahashi; Hisashi Ōkawa; Inorganic Chemistry 37 (1998) 989–996; doi:10.1021/ic971209p

data_4322685
_publ_section_title
;
 Dinuclear Nickel(II) Complexes of Phenol-Based "End-Off" Compartmental
 Ligands and Their Urea Adducts Relevant to the Urease Active Site
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              989
_journal_page_last               996
_journal_paper_doi               10.1021/ic971209p
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C22 H35 Br N6 Ni2 O4 S2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Aug 25 21:32:28 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                103.53(2)
_cell_angle_beta                 100.91(1)
_cell_angle_gamma                85.62(1)
_cell_formula_units_Z            2.00
_cell_length_a                   10.167(1)
_cell_length_b                   16.119(2)
_cell_length_c                   9.472(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      29.49
_cell_volume                     1481.1(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.08443
_diffrn_orient_matrix_UB_12      -0.03028
_diffrn_orient_matrix_UB_13      -0.00877
_diffrn_orient_matrix_UB_21      0.05073
_diffrn_orient_matrix_UB_22      -0.05607
_diffrn_orient_matrix_UB_23      -0.01577
_diffrn_orient_matrix_UB_31      0.01850
_diffrn_orient_matrix_UB_32      0.00395
_diffrn_orient_matrix_UB_33      0.10884
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.98
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5532
_diffrn_reflns_theta_max         24.9959
_diffrn_standards_decay_%        1.35
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 28.028
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             728.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         -1.04930
_refine_diff_density_min         0.65070
_refine_ls_extinction_coef       19.72937
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.940
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0500
_refine_ls_shift/esd_max         0.1060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0540
_cod_data_source_file            ic971209p_2.cif
_cod_data_source_block           '[Ni(L2)(AcO)(NCS)2(MeOH)](complex3)'
_cod_original_cell_volume        1481.2(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C22 H35 N6 O4 S2 Br Ni2'
_cod_database_code               4322685