Neutral Complexes of First Row Transition Metals Bearing Unbound Thiocyanates and Their Assembly on Metallic Surfaces
Jacob W. Ciszek; Zachary K. Keane; Long Cheng; Michael P. Stewart; Lam H. Yu; Douglas Natelson; James M. Tour; Journal of the American Chemical Society 128 (2006) 3179–3189; doi:10.1021/ja055459d

data_4110452
_publ_section_title
;
 Neutral Complexes of First Row Transition Metals Bearing Unbound
 Thiocyanates and Their Assembly on Metallic Surfaces
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3179
_journal_page_last               3189
_journal_paper_doi               10.1021/ja055459d
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C28 H20 Co N6'
_chemical_formula_weight         499.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            8
_cell_length_a                   8.777(2)
_cell_length_b                   15.636(3)
_cell_length_c                   34.891(7)
_cell_measurement_temperature    293(2)
_cell_volume                     4788.3(17)
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            29957
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.745
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             2056
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.966
_refine_ls_goodness_of_fit_obs   1.002
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         6896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_restrained_S_obs      1.002
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_obs          0.0314
_refine_ls_shift/esd_max         -0.037
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0725
_refine_ls_wR_factor_obs         0.0688
_reflns_number_observed          5871
_reflns_number_total             6896
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja055459d.cmpd-10.cif
_cod_data_source_block           sgb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0422P)^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^)+(0.0422P)^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               4110452