Synthesis, Structures, and Electrochemical Properties of Nickel Complexes of Macrocyclic N2S2 Aminothioethers
Ghezai Musie; Joseph H. Reibenspies; Marcetta Y. Darensbourg; Inorganic Chemistry 37 (1998) 302–310; doi:10.1021/ic970526t

data_4322609
_publ_section_title
;
 Synthesis, Structures, and Electrochemical Properties of Nickel Complexes
 of Macrocyclic N2S2 Aminothioethers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              302
_journal_page_last               310
_journal_paper_doi               10.1021/ic970526t
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C24 H41 Br2 N3 Ni O S2'
_chemical_formula_weight         670.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.562(3)
_cell_length_b                   15.140(3)
_cell_length_c                   9.703(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2726.8(11)
_computing_cell_refinement       P3vax
_computing_data_collection       P3vax
_computing_data_reduction        XDISK
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2511
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    3.818
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.7929
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_obs          0.0437
_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^)+( 0.0420P)^2^+1.4571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1156
_refine_ls_wR_factor_obs         0.0987
_reflns_number_observed          1650
_reflns_number_total             2511
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970526t_3.cif
_cod_data_source_block           iv*br2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0420P)^2^+1.4571P] 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^)+( 0.0420P)^2^+1.4571P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322609