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_4323191
_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            'C30 H40 F6 N5 Ni2 O6 P'
_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             'Wed Sep 30 15:47:50 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 103.4(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   13.51(9)
_cell_length_b                   12.0(1)
_cell_length_c                   22.77(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      28.52
_cell_volume                     3591(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      -0.03969
_diffrn_orient_matrix_UB_12      -0.07078
_diffrn_orient_matrix_UB_13      -0.00353
_diffrn_orient_matrix_UB_21      0.06476
_diffrn_orient_matrix_UB_22      -0.04348
_diffrn_orient_matrix_UB_23      0.00727
_diffrn_orient_matrix_UB_31      0.00399
_diffrn_orient_matrix_UB_32      0.00151
_diffrn_orient_matrix_UB_33      0.04405
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  5.60
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6978
_diffrn_reflns_theta_max         25.0105
_diffrn_standards_decay_%        -2.89
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 11.693
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1712.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         -0.74310
_refine_diff_density_min         0.68290
_refine_ls_extinction_coef       0.68437
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   3.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0630
_refine_ls_shift/esd_max         0.0410
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0680
_cod_data_source_file            ic9807689_2.cif
_cod_data_source_block           '[Ni2(L)(AcO)2(MeOH)]PF6'
_cod_depositor_comments
;
 Changing the _geom_angle_publ_flag to _geom_bond_publ_flag.

 Antanas Vaitkus,
 2017-01-27

 Changing the values of the _geom_bond_atom_site_label_1,
 _geom_bond_atom_site_label_2 data items to match those of the
 _atom_site_label data item.

 Antanas Vaitkus,
 2017-01-27
;
_cod_original_cell_volume        3599(35)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C30 H40 O6 N5 P F6 Ni2'
_cod_database_code               4323191