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_4322688
_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            'C21 H32 Br N9 Ni2 O2 S3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Mon Aug 25 20:02:59 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.58(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   11.709(5)
_cell_length_b                   15.100(4)
_cell_length_c                   17.548(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      14.51
_cell_measurement_theta_min      6.94
_cell_volume                     3087.9(18)
_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)'
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.01237
_diffrn_orient_matrix_UB_12      0.05113
_diffrn_orient_matrix_UB_13      -0.03608
_diffrn_orient_matrix_UB_21      -0.04528
_diffrn_orient_matrix_UB_22      -0.03902
_diffrn_orient_matrix_UB_23      -0.03781
_diffrn_orient_matrix_UB_31      -0.07184
_diffrn_orient_matrix_UB_32      0.01579
_diffrn_orient_matrix_UB_33      0.02339
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.71
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5953
_diffrn_reflns_theta_max         24.9922
_diffrn_standards_decay_%        -0.79
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 27.554
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1504.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         -0.46960
_refine_diff_density_min         0.35980
_refine_ls_extinction_coef       0.81589
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.450
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2688
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0410
_refine_ls_shift/esd_max         0.0250
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0250
_cod_data_source_file            ic971209p_5.cif
_cod_data_source_block           '[Ni2(L2)(NCS)3(urea)](complex5')'
_cod_original_cell_volume        3087(1)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C21 H32 N9 O2 S3 Br Ni2'
_cod_database_code               4322688