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_4322686
_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            'C45 H54 B Br N4 Ni2 O5'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Aug 25 13:16:07 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.427(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   15.146(2)
_cell_length_b                   9.442(3)
_cell_length_c                   30.844(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      27.79
_cell_volume                     4403.1(15)
_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      -0.05756
_diffrn_orient_matrix_UB_12      0.03408
_diffrn_orient_matrix_UB_13      0.01041
_diffrn_orient_matrix_UB_21      0.00731
_diffrn_orient_matrix_UB_22      -0.06467
_diffrn_orient_matrix_UB_23      0.02564
_diffrn_orient_matrix_UB_31      0.03177
_diffrn_orient_matrix_UB_32      0.07663
_diffrn_orient_matrix_UB_33      0.01701
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8597
_diffrn_reflns_theta_max         25.0243
_diffrn_standards_decay_%        -3.24
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 18.140
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1952.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         -0.98000
_refine_diff_density_min         1.05850
_refine_ls_extinction_coef       0.31657
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   3.510
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0630
_refine_ls_shift/esd_max         0.2680
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0540
_cod_data_source_file            ic971209p_3.cif
_cod_data_source_block           '[Ni2(L2)(AcO)2](BPh4)(complex4)'
_cod_original_cell_volume        4402(1)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C45 H54 N4 O5 B Br Ni2'
_cod_database_code               4322686