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_4323144
_publ_section_title
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 Structural Comparison of Five-Coordinate Thiolate-Ligated MII= FeII,
 CoII, NiII, and ZnII Ions Wrapped in a Chiral Helical Ligand
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_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     'Co S2 N3 C16 H31'
_chemical_formula_moiety         'C16 H31 Co S2 N3'
_chemical_formula_structural     'Co S2 N3 C16 H31,  C2 H3 N '
_chemical_formula_sum            'C16 H31 Co N3 S2'
_chemical_formula_weight         404.49
_chemical_name_common            none
_chemical_name_systematic
; 
 (2,3,13,14-tetramethyl-4,8,12-triazapentadeca-3,12-diene 
 -2,14-dithiolato)cobalt(II)-acetonitrile solvate
;
_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                 103.67(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.389(2)
_cell_length_b                   19.706(3)
_cell_length_c                   12.165(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183
_cell_measurement_theta_max      17
_cell_measurement_theta_min      14
_cell_volume                     2187.0(7)
_computing_cell_refinement       'Enraf-Nonius CAD-4 '
_computing_data_collection       'Enraf-Nonius CAD-4 '
_computing_data_reduction        'XCAD4PC (Klaus)'
_computing_molecular_graphics    'SHELXL-86 (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-86 (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  0.1097
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4365
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  7200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  .98
_exptl_absorpt_correction_T_min  .89
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       'Large block'
_exptl_crystal_F_000             860
_exptl_crystal_size_max          .38mm
_exptl_crystal_size_mid          .38mm
_exptl_crystal_size_min          .36mm
_refine_diff_density_max         2.157
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     n/a
_refine_ls_goodness_of_fit_all   6.641
_refine_ls_goodness_of_fit_obs   7.401
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      6.640
_refine_ls_restrained_S_obs      7.401
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_obs          0.0780
_refine_ls_shift/esd_max         0.208
_refine_ls_shift/esd_mean        0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0068P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1970
_refine_ls_wR_factor_obs         0.1962
_reflns_number_observed          3130
_reflns_number_total             3863
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980882r_2.cif
_cod_data_source_block           i961
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0068P)^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^)+(0.0068P)^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 
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_cod_original_cell_volume        2186(1)
_cod_database_code               4323144