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_4322684
_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            'C46 H57 B N4 Ni2 O6'
_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 19:59:24 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                99.90(2)
_cell_angle_beta                 104.16(2)
_cell_angle_gamma                109.01(2)
_cell_formula_units_Z            2.00
_cell_length_a                   13.613(3)
_cell_length_b                   16.475(4)
_cell_length_c                   11.307(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      29.33
_cell_volume                     2235.4(12)
_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      -0.07548
_diffrn_orient_matrix_UB_12      -0.01929
_diffrn_orient_matrix_UB_13      0.00714
_diffrn_orient_matrix_UB_21      0.03202
_diffrn_orient_matrix_UB_22      0.02774
_diffrn_orient_matrix_UB_23      0.09375
_diffrn_orient_matrix_UB_31      -0.00406
_diffrn_orient_matrix_UB_32      0.05758
_diffrn_orient_matrix_UB_33      -0.01259
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.30
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -3
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_diffrn_standards_decay_%        -7.22
_diffrn_standards_interval_count 150
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_exptl_absorpt_coefficient_mu_cm 8.934
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       prismatic
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_obs          0.0550
_refine_ls_shift/esd_max         0.1900
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0470
_cod_data_source_file            ic971209p_1.cif
_cod_data_source_block           '[Ni2(L1)(AcO)2(MeOH)](BPh4)(complex2)'
_cod_original_cell_volume        2235(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C46 H57 N4 O6 B Ni2'
_cod_database_code               4322684