Dinuclear Nickel(II) Complexes of an Unsymmetric "End-Off" Compartmental Ligand: Conversion of Urea into Cyanate at a Dinuclear Nickel Core
Syunsuke Uozumi; Hideki Furutachi; Masaaki Ohba; Hisashi Ōkawa; David E. Fenton; Kenji Shindo; Susumu Murata; David J. Kitko; Inorganic Chemistry 37 (1998) 6281–6287; doi:10.1021/ic9807689

data_4323193
_publ_section_title
;
 Dinuclear Nickel(II) Complexes of an Unsymmetric "End-Off" Compartmental
 Ligand: Conversion of Urea into Cyanate at a Dinuclear Nickel Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6281
_journal_page_last               6287
_journal_paper_doi               10.1021/ic9807689
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C58 H70 F12 N12 Ni4 O10 P2'
_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 Feb 23 15:19:08 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                106.20(2)
_cell_angle_beta                 90.01(3)
_cell_angle_gamma                88.73(3)
_cell_formula_units_Z            4.00
_cell_length_a                   20.072(7)
_cell_length_b                   21.145(6)
_cell_length_c                   18.688(6)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      9.63
_cell_measurement_theta_min      6.31
_cell_volume                     7615(4)
_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      23.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.02624
_diffrn_orient_matrix_UB_12      0.02086
_diffrn_orient_matrix_UB_13      -0.03587
_diffrn_orient_matrix_UB_21      -0.04463
_diffrn_orient_matrix_UB_22      0.01816
_diffrn_orient_matrix_UB_23      -0.01308
_diffrn_orient_matrix_UB_31      0.00346
_diffrn_orient_matrix_UB_32      0.04205
_diffrn_orient_matrix_UB_33      0.04139
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  16.38
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_theta_max         22.5110
_diffrn_standards_decay_%        -45.45
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 11.027
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3328.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_min          0.500
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_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
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_refine_ls_number_restraints     0
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.1030
_cod_data_source_file            ic9807689_4.cif
_cod_data_source_block           '[Ni2(L)(NCO)(EtOH)}2(CO3)](PF6)2'
_cod_original_cell_volume        7614(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C58 H70 O10 N12 P2 F12 Ni4'
_cod_database_code               4323193