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_4110458
_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            'C28.5 H21 Cl N6 Zn'
_chemical_formula_weight         548.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 118.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.119(3)
_cell_length_b                   11.551(2)
_cell_length_c                   14.902(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2599.6(11)
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8044
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.077
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1124
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.899
_refine_ls_goodness_of_fit_obs   0.918
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_restrained_S_obs      0.918
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_obs          0.0506
_refine_ls_shift/esd_max         0.215
_refine_ls_shift/esd_mean        0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1679
_refine_ls_wR_factor_obs         0.1390
_reflns_number_observed          3130
_reflns_number_total             3708
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja055459d.cmpd-9.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^)+(0.1300P)^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^)+(0.1300P)^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_original_cell_volume        2599.6(9)
_cod_original_formula_sum        'C28.50 H21 Cl N6 Zn'
_cod_database_code               4110458