Structures and Catalytic Activities of Carboxylate-Bridged Dinickel(II) Complexes as Models for the Metal Center of Urease
Kazuya Yamaguchi; Shouzou Koshino; Fumio Akagi; Masatatsu Suzuki; Akira Uehara; Shinnichiro Suzuki; Journal of the American Chemical Society 119 (1997) 5752–5753; doi:10.1021/ja963982+

data_4116981
_publ_section_title
;
 Structures and Catalytic Activities of Carboxylate-Bridged Dinickel(II)
 Complexes as Models for the Metal Center of Urease
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5752
_journal_page_last               5753
_journal_paper_doi               10.1021/ja963982+
_journal_volume                  119
_journal_year                    1997
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C34 H48 O14 N8 Cl2 Ni2'
_chemical_formula_sum            'C34 H48 Cl2 N8 Ni2 O14'
_chemical_formula_weight         981.10
_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_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                93.47(3)
_cell_angle_beta                 116.46(4)
_cell_angle_gamma                92.49(4)
_cell_formula_units_Z            2
_cell_length_a                   13.971(7)
_cell_length_b                   14.474(5)
_cell_length_c                   12.479(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      17
_cell_measurement_theta_min      3
_cell_volume                     2248.0(19)
_computing_cell_refinement       Crystan
_computing_data_collection       Crystan
_computing_data_reduction        Crystan
_computing_molecular_graphics    Crystan
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    Crystan
_diffrn_measurement_device       'Mac Science MXC3'
_diffrn_measurement_method       theta/omega
_diffrn_radiation_type           'Mo K-alpha'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11067
_diffrn_reflns_theta_max         26.469189
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      1.449
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.05
_refine_ls_extinction_coef       0.000
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   0.46645E+01
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7280
_refine_ls_R_factor_obs          0.0604
_refine_ls_shift/esd_max         12.1353
_refine_ls_shift/esd_mean        0.2436
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Count statistics'
_refine_ls_wR_factor_obs         0.0641
_reflns_number_observed          7280
_reflns_number_total             9484
_reflns_observed_criterion       refl_observed_if_F_>_3.00_sigma(F)
_cod_data_source_file            ja9639822B_2.cif
_cod_data_source_block           koshino5
_cod_original_cell_volume        2247.8(16)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C34 H48 O14 N8 Cl2 Ni2'
_cod_database_code               4116981