Zinc/Nickel exchange and ligand cannibalism in N2S2O1,2 donor ligand sets
Almaraz, Elky; Denny, Jason A.; Foley, William S.; Reibenspies, Joseph H.; Bhuvanesh, Nattamai; Darensbourg, Marcetta Y.; Dalton Transactions  (2009) 9496–9502; doi:10.1039/b914422f

data_7002742
_publ_section_title
;
 Zinc/Nickel exchange and ligand cannibalism in N2S2O1,2 donor ligand
 sets
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9496
_journal_page_last               9502
_journal_paper_doi               10.1039/b914422f
_journal_year                    2009
_chemical_formula_sum            'C13 H28 N2 Ni O7 S2'
_chemical_formula_weight         447.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.282(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.731(2)
_cell_length_b                   7.703(2)
_cell_length_c                   30.984(9)
_cell_measurement_temperature    110(2)
_cell_volume                     1845.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            13381
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.8797
_exptl_absorpt_correction_T_min  0.6937
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5842
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+9.8511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                5402
_reflns_number_total             5842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914422f.txt
_cod_data_source_block           elk
_cod_database_code               7002742