Coordination and Conversion of Urea at Dinuclear μ-Acetato Nickel(II) Complexes with Symmetric and Asymmetric Cores
Matthias Konrad; Franc Meyer; Albrecht Jacobi; Peter Kircher; Peter Rutsch; Laszlo Zsolnai; Inorganic Chemistry 38 (1999) 4559–4566; doi:10.1021/ic990137u

data_4322255
_publ_contact_author
;
       Dr. Franc Meyer
       Anorganisch-Chemisches Institut
       Ruprecht-Karls Universitaet Heidelberg
       Im Neuenheimer Feld 270
       69120 Heidelberg
       Bundesrepublik Deutschland
;
_publ_contact_author_email       Franc@sun0.urz.uni-heidelberg.de
_publ_contact_author_fax         '049 6221 54-5707'
_publ_contact_author_phone       '0049 6221 54-8315'
_publ_section_title
;
 Coordination and Conversion of Urea at Dinuclear \m-Acetato Nickel(II)
 Complexes with Symmetric and Asymmetric Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4559
_journal_page_last               4566
_journal_paper_doi               10.1021/ic990137u
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C39 H64 Cl2 N8 Ni2 O12 S4'
_chemical_formula_weight         1153.54
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.19(3)
_cell_angle_beta                 95.28(3)
_cell_angle_gamma                113.15(3)
_cell_formula_units_Z            2
_cell_length_a                   10.764(2)
_cell_length_b                   11.242(2)
_cell_length_c                   23.776(5)
_cell_measurement_temperature    200
_cell_volume                     2620.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26146
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_type   experimentell
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.260
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         9346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          1.690
_refine_ls_shift/su_mean         0.170
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1175P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                6033
_reflns_number_total             9346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990137u_2.cif
_cod_data_source_block           mkul
_cod_original_cell_volume        2620.9(9)
_cod_database_code               4322255