Molecular and Electronic Structures of Bis-(o-diiminobenzosemiquinonato)metal(II) Complexes (Ni, Pd, Pt), Their Monocations and -Anions, and of Dimeric Dications Containing Weak Metal-Metal Bonds
Diran Herebian; Eberhard Bothe; Frank Neese; Thomas Weyhermüller; Karl Wieghardt; Journal of the American Chemical Society 125 (2003) 9116–9128; doi:10.1021/ja030123u

data_4113982
_publ_section_title
;
 Molecular and Electronic Structures of
 Bis-(o-diiminobenzosemiquinonato)metal(II) Complexes (Ni, Pd, Pt), Their
 Monocations and -Anions, and of Dimeric Dications Containing Weak
 Metal-Metal Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9116
_journal_page_last               9128
_journal_paper_doi               10.1021/ja030123u
_journal_volume                  125
_journal_year                    2003
_chemical_formula_structural     '[C56 H88 N8 Ni2]2+, 2 (Cl), C4H9NO, 4 H2O'
_chemical_formula_sum            'C60 H105 Cl2 N9 Ni2 O5'
_chemical_formula_weight         1220.85
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                104.21(2)
_cell_angle_beta                 101.48(2)
_cell_angle_gamma                102.03(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4103(9)
_cell_length_b                   10.4924(9)
_cell_length_c                   16.2202(12)
_cell_measurement_reflns_used    12207
_cell_measurement_temperature    100(2)
_cell_volume                     1620.2(4)
_computing_cell_refinement       'Nonius Collect'
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'Nonius Collect'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '392 images at 1 deg. in \w and 120 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16191
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   'MulScanAbs, Platon99 program suite'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       'small transparent block'
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         9281
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_obs          0.0634
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+2.6601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1665
_refine_ls_wR_factor_obs         0.1467
_reflns_number_observed          6861
_reflns_number_total             9341
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja030123u_5.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+2.6601P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+2.6601P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1620.2(2)
_cod_database_code               4113982