#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/21/4122116.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4122116
loop_
_publ_author_name
'Ciszek, Jacob W.'
'Keane, Zachary K.'
'Cheng, Long'
'Stewart, Michael P.'
'Yu, Lam H.'
'Natelson, Douglas'
'Tour, James M.'
_publ_section_title
;
 Neutral Complexes of First Row Transition Metals Bearing Unbound
 Thiocyanates and Their Assembly on Metallic Surfaces  [J. Am.
 Chem. Soc.2006,128, 3179−3189]. 
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6264
_journal_paper_doi               10.1021/ja069962h
_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_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/[σ²(Fo²)+(0.1300P)²+0.0000P] where P=(Fo²+2Fc²)/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            ja069962h.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               4122116
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1A Zn -0.5000 -0.14833(9) -0.5000 0.0830(4) Uani 1 d S
N1A N -0.5303(3) -0.1128(4) -0.3941(3) 0.0571(9) Uani 1 d .
C2A C -0.6035(3) -0.1638(4) -0.3960(3) 0.0587(12) Uani 1 d .
C3A C -0.6112(3) -0.1303(5) -0.3138(4) 0.0671(13) Uani 1 d .
H3AA H -0.6568(3) -0.1537(5) -0.2975(4) 0.080 Uiso 1 d R
C4A C -0.5406(3) -0.0552(5) -0.2570(4) 0.0613(12) Uani 1 d .
H4AA H -0.5277(3) -0.0186(5) -0.1937(4) 0.074 Uiso 1 d R
C5A C -0.4923(3) -0.0461(5) -0.3089(4) 0.0581(12) Uani 1 d .
N21A N -0.6164(3) -0.2608(5) -0.5432(3) 0.0792(13) Uani 1 d .
C22A C -0.6522(4) -0.2443(5) -0.4814(4) 0.0650(13) Uani 1 d .
C23A C -0.7292(4) -0.3003(6) -0.4969(5) 0.083(2) Uani 1 d .
H23A H -0.7543(4) -0.2842(6) -0.4526(5) 0.100 Uiso 1 d R
C24A C -0.7687(5) -0.3755(7) -0.5764(6) 0.102(2) Uani 1 d .
H24A H -0.8209(5) -0.4169(7) -0.5869(6) 0.122 Uiso 1 d R
C25A C -0.7364(6) -0.3889(7) -0.6413(6) 0.108(2) Uani 1 d .
H25A H -0.7652(6) -0.4399(7) -0.6985(6) 0.130 Uiso 1 d R
C26A C -0.6603(6) -0.3317(8) -0.6238(6) 0.106(2) Uani 1 d .
H26A H -0.6354(6) -0.3449(8) -0.6686(6) 0.128 Uiso 1 d R
N51A N -0.3765(3) -0.0093(5) -0.3503(4) 0.0826(13) Uani 1 d .
C52A C -0.4096(3) 0.0134(5) -0.2851(4) 0.0610(12) Uani 1 d .
C53A C -0.3661(4) 0.0834(6) -0.2015(4) 0.080(2) Uani 1 d .
H53A H -0.3912(4) 0.1014(6) -0.1576(4) 0.097 Uiso 1 d R
C54A C -0.2869(5) 0.1330(7) -0.1814(6) 0.108(3) Uani 1 d .
H54A H -0.2552(5) 0.1828(7) -0.1239(6) 0.129 Uiso 1 d R
C55A C -0.2505(4) 0.1084(8) -0.2464(7) 0.108(3) Uani 1 d .
H55A H -0.1948(4) 0.1395(8) -0.2360(7) 0.130 Uiso 1 d R
C56A C -0.2964(5) 0.0378(8) -0.3265(7) 0.104(2) Uani 1 d .
H56A H -0.2715(5) 0.0187(8) -0.3704(7) 0.125 Uiso 1 d R
Zn1B Zn 0.0000 -0.18774(6) 0.0000 0.0888(4) Uani 1 d S
N1B N 0.0000 -0.3532(5) 0.0000 0.0543(13) Uani 1 d S
N1C N 0.0000 -0.0218(5) 0.0000 0.070(2) Uani 1 d S
C2B C -0.0714(3) -0.4213(4) -0.0261(3) 0.0511(10) Uani 1 d .
C3B C -0.0461(3) -0.5375(4) -0.0174(3) 0.0558(11) Uani 1 d .
H3BA H -0.0840(3) -0.6038(4) -0.0319(3) 0.067 Uiso 1 d R
C4B C -0.0072(4) 0.1622(5) -0.0485(5) 0.078(2) Uani 1 d .
H4BA H -0.0120(4) 0.2295(5) -0.0886(5) 0.093 Uiso 1 d R
C5B C -0.0126(3) 0.0461(4) -0.0797(5) 0.070(2) Uani 1 d .
N21B N -0.1527(3) -0.2476(4) -0.0553(4) 0.0735(12) Uani 1 d .
C22B C -0.1558(3) -0.3635(4) -0.0560(3) 0.0549(11) Uani 1 d .
C23B C -0.2354(4) -0.4221(6) -0.0814(4) 0.077(2) Uani 1 d .
H23B H -0.2379(4) -0.5051(6) -0.0841(4) 0.093 Uiso 1 d R
C24B C -0.3120(4) -0.3540(9) -0.1062(5) 0.102(3) Uani 1 d .
H24B H -0.3674(4) -0.3912(9) -0.1234(5) 0.123 Uiso 1 d R
C25B C -0.3059(5) -0.2372(9) -0.1063(6) 0.103(2) Uani 1 d .
H25B H -0.3573(5) -0.1910(9) -0.1219(6) 0.124 Uiso 1 d R
C26B C -0.2274(4) -0.1888(7) -0.0818(6) 0.094(2) Uani 1 d .
H26B H -0.2234(4) -0.1059(7) -0.0811(6) 0.113 Uiso 1 d R
N51B N -0.0309(4) -0.1305(5) -0.1680(5) 0.097(2) Uani 1 d .
C52B C -0.0293(3) -0.0097(5) -0.1712(5) 0.079(2) Uani 1 d .
C53B C -0.0439(4) 0.0454(6) -0.2606(6) 0.090(2) Uani 1 d .
H53B H -0.0414(4) 0.1284(6) -0.2617(6) 0.109 Uiso 1 d R
C54B C -0.0601(6) -0.0205(9) -0.3485(7) 0.123(3) Uani 1 d .
H54B H -0.0730(6) 0.0180(9) -0.4111(7) 0.147 Uiso 1 d R
C55B C -0.0602(8) -0.1379(10) -0.3418(8) 0.166(5) Uani 1 d .
H55B H -0.0690(8) -0.1860(10) -0.3983(8) 0.199 Uiso 1 d R
C56B C -0.0478(7) -0.1886(8) -0.2517(8) 0.140(4) Uani 1 d .
H56B H -0.0504(7) -0.2712(8) -0.2470(8) 0.168 Uiso 1 d R
Cl Cl 0.0897(5) -0.1879(9) -0.4209(7) 0.324(4) Uiso 1 d .
C1S C 0.0000 -0.2928(30) -0.5000 0.243(13) Uiso 1 d S
H1SA H -0.0160 -0.3401(30) -0.4583 0.292 Uiso 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1A Zn1A N1A 155.3(3) 2_454 .
N1A Zn1A N21A 116.2(2) 2_454 .
N1A Zn1A N21A 79.0(2) . .
N1A Zn1A N21A 79.0(2) 2_454 2_454
N1A Zn1A N21A 116.2(2) . 2_454
N21A Zn1A N21A 107.9(3) . 2_454
C5A N1A C2A 107.1(4) . .
C5A N1A Zn1A 133.8(3) . .
C2A N1A Zn1A 119.1(3) . .
C3A C2A N1A 109.6(4) . .
C3A C2A C22A 135.0(5) . .
N1A C2A C22A 115.4(4) . .
C2A C3A C4A 107.5(4) . .
C5A C4A C3A 106.5(4) . .
N1A C5A C4A 109.4(4) . .
N1A C5A C52A 118.4(4) . .
C4A C5A C52A 132.1(5) . .
C22A N21A C26A 117.0(6) . .
C22A N21A Zn1A 111.0(4) . .
C26A N21A Zn1A 131.6(5) . .
N21A C22A C23A 121.7(5) . .
N21A C22A C2A 115.3(4) . .
C23A C22A C2A 123.0(5) . .
C22A C23A C24A 119.0(6) . .
C25A C24A C23A 120.0(7) . .
C26A C25A C24A 119.2(7) . .
C25A C26A N21A 122.8(7) . .
C56A N51A C52A 116.4(5) . .
N51A C52A C53A 122.1(5) . .
N51A C52A C5A 114.7(4) . .
C53A C52A C5A 123.1(5) . .
C54A C53A C52A 120.2(6) . .
C53A C54A C55A 118.6(6) . .
C56A C55A C54A 117.9(6) . .
N51A C56A C55A 124.7(7) . .
N1B Zn1B N1C 180.0 . .
N1B Zn1B N51B 106.02(14) . .
N1C Zn1B N51B 73.98(14) . .
N1B Zn1B N51B 106.02(14) . 2
N1C Zn1B N51B 73.98(14) . 2
N51B Zn1B N51B 148.0(3) . 2
N1B Zn1B N21B 73.55(11) . 2
N1C Zn1B N21B 106.45(11) . 2
N51B Zn1B N21B 96.0(2) . 2
N51B Zn1B N21B 92.9(2) 2 2
N1B Zn1B N21B 73.55(11) . .
N1C Zn1B N21B 106.45(11) . .
N51B Zn1B N21B 92.9(2) . .
N51B Zn1B N21B 96.0(2) 2 .
N21B Zn1B N21B 147.1(2) 2 .
C2B N1B C2B 108.6(5) 2 .
C2B N1B Zn1B 125.7(3) 2 .
C2B N1B Zn1B 125.7(3) . .
C5B N1C C5B 109.1(6) . 2
C5B N1C Zn1B 125.4(3) . .
C5B N1C Zn1B 125.4(3) 2 .
N1B C2B C3B 109.6(4) . .
N1B C2B C22B 117.0(4) . .
C3B C2B C22B 133.4(4) . .
C2B C3B C3B 106.1(3) . 2
C4B C4B C5B 107.8(4) 2 .
N1C C5B C52B 117.3(4) . .
N1C C5B C4B 107.7(6) . .
C52B C5B C4B 135.0(6) . .
C26B N21B C22B 118.5(5) . .
C26B N21B Zn1B 133.0(4) . .
C22B N21B Zn1B 108.5(3) . .
N21B C22B C23B 120.9(5) . .
N21B C22B C2B 115.2(4) . .
C23B C22B C2B 123.9(5) . .
C24B C23B C22B 117.6(7) . .
C23B C24B C25B 119.3(6) . .
C26B C25B C24B 119.0(7) . .
N21B C26B C25B 124.7(8) . .
C56B N51B C52B 118.3(7) . .
C56B N51B Zn1B 133.5(6) . .
C52B N51B Zn1B 108.2(5) . .
C53B C52B N51B 119.5(6) . .
C53B C52B C5B 125.5(5) . .
N51B C52B C5B 115.0(6) . .
C52B C53B C54B 120.4(7) . .
C55B C54B C53B 118.1(9) . .
C56B C55B C54B 119.2(9) . .
N51B C56B C55B 124.4(8) . .
Cl C1S Cl 99.4(18) . 2_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1A N1A 1.923(4) 2_454
Zn1A N1A 1.923(4) .
Zn1A N21A 2.206(5) .
Zn1A N21A 2.206(5) 2_454
N1A C5A 1.360(7) .
N1A C2A 1.373(6) .
C2A C3A 1.349(7) .
C2A C22A 1.475(8) .
C3A C4A 1.401(8) .
C4A C5A 1.375(7) .
C5A C52A 1.461(8) .
N21A C22A 1.338(7) .
N21A C26A 1.352(9) .
C22A C23A 1.387(8) .
C23A C24A 1.364(10) .
C24A C25A 1.331(11) .
C25A C26A 1.371(12) .
N51A C56A 1.358(9) .
N51A C52A 1.359(7) .
C52A C53A 1.374(8) .
C53A C54A 1.368(10) .
C54A C55A 1.406(11) .
C55A C56A 1.350(11) .
Zn1B N1B 1.911(5) .
Zn1B N1C 1.917(6) .
Zn1B N51B 2.396(7) .
Zn1B N51B 2.396(7) 2
Zn1B N21B 2.441(4) 2
Zn1B N21B 2.441(4) .
N1B C2B 1.348(6) 2
N1B C2B 1.348(6) .
N1C C5B 1.354(7) .
N1C C5B 1.354(7) 2
C2B C3B 1.397(7) .
C2B C22B 1.458(7) .
C3B C3B 1.412(10) 2
C4B C4B 1.347(14) 2
C4B C5B 1.408(8) .
C5B C52B 1.410(9) .
N21B C26B 1.334(7) .
N21B C22B 1.340(7) .
C22B C23B 1.405(7) .
C23B C24B 1.420(11) .
C24B C25B 1.353(12) .
C25B C26B 1.336(10) .
N51B C56B 1.322(11) .
N51B C52B 1.397(8) .
C52B C53B 1.389(10) .
C53B C54B 1.424(11) .
C54B C55B 1.36(2) .
C55B C56B 1.386(15) .
Cl C1S 1.87(2) .
C1S Cl 1.87(2) 2_554
