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_4323190
_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            'C29 H33 N7 Ni2 O3 S2'
_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 15:49:41 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.62(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   14.165(5)
_cell_length_b                   15.198(4)
_cell_length_c                   17.395(8)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      29.78
_cell_volume                     3681(2)
_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      0.06505
_diffrn_orient_matrix_UB_12      0.01027
_diffrn_orient_matrix_UB_13      0.03242
_diffrn_orient_matrix_UB_21      -0.01571
_diffrn_orient_matrix_UB_22      0.06372
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_diffrn_orient_matrix_UB_31      -0.02608
_diffrn_orient_matrix_UB_32      -0.01277
_diffrn_orient_matrix_UB_33      0.04847
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  15.57
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
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_diffrn_standards_decay_%        -0.21
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 11.730
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1472.00
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_refine_ls_shift/esd_max         0.0790
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
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_cod_data_source_file            ic9807689_1.cif
_cod_data_source_block           '[Ni2(L)(AcO)(NCS)2]'
_cod_original_cell_volume        3680(2)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C29 H33 O3 N7 S2 Ni2'
_cod_database_code               4323190