Structural Comparison of Five-Coordinate Thiolate-Ligated MII= FeII, CoII, NiII, and ZnII Ions Wrapped in a Chiral Helical Ligand
Steven C. Shoner; Andrew M. Nienstedt; Jeffrey J. Ellison; Irene Y. Kung; David Barnhart; Julie A. Kovacs; Inorganic Chemistry 37 (1998) 5721–5726; doi:10.1021/ic980882r

data_4323143
_publ_section_title
;
 Structural Comparison of Five-Coordinate Thiolate-Ligated MII= FeII,
 CoII, NiII, and ZnII Ions Wrapped in a Chiral Helical Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5721
_journal_page_last               5726
_journal_paper_doi               10.1021/ic980882r
_journal_volume                  37
_journal_year                    1998
_chemical_formula_analytical     FeS2N3C12H23
_chemical_formula_moiety         'C12H23FeS2N3, C2H6O'
_chemical_formula_structural     'FeS2N3C12H23, C2H6O'
_chemical_formula_sum            'C12 H23 Fe N3 O S2'
_chemical_formula_weight         345.30
_chemical_name_common            '[Fe(II)S2N3(PnPr)'
_chemical_name_systematic
; 
 (2,12-dimethyl-3,7,11-triazatrideca-2,11-diene-1,13-dithiolato) 
 iron II-ethanol solvent
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 90.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.853(2)
_cell_length_b                   8.667(2)
_cell_length_c                   26.079(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     1775.0(7)
_computing_cell_refinement       'Enraf-Nonius CAD-4 '
_computing_data_collection       'Enraf-Nonius CAD-4 '
_computing_data_reduction        'XCAD4 (Klaus) '
_computing_molecular_graphics    'SHELXS-86 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      283
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       Two-Theta-Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            3366
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.56
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  7200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  .96
_exptl_absorpt_correction_T_min  .79
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       'flat plate'
_exptl_crystal_F_000             728
_exptl_crystal_size_max          .35mmm
_exptl_crystal_size_mid          .30mm
_exptl_crystal_size_min          .10mm
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.44
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_obs          0.0452
_refine_ls_shift/esd_max         0.602
_refine_ls_shift/esd_mean        0.082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0030P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0903
_refine_ls_wR_factor_obs         0.0584
_reflns_number_observed          2238
_reflns_number_total             3119
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980882r_1.cif
_cod_data_source_block           iron_complex
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0030P)^2^+0.0000P] 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^)+(0.0030P)^2^+0.0000P] 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               4323143