#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/50/7035014.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_7035014
loop_
_publ_author_name
'Isaia, Francesco'
'Aragoni, Maria Carla'
'Arca, Massimiliano'
'Bettoschi, Alexandre'
'Caltagirone, Claudia'
'Castellano, Carlo'
'Demartin, Francesco'
'Lippolis, Vito'
'Pivetta, Tiziana'
'Valletta, Elisa'
_publ_section_title
;
 Zinc(ii)-methimazole complexes: synthesis and reactivity.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9805
_journal_page_last               9814
_journal_paper_doi               10.1039/c5dt00917k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C10 H16 I2 N4 S2 Zn'
_chemical_formula_weight         575.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-25 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                88.66(2)
_cell_angle_beta                 86.89(2)
_cell_angle_gamma                71.16(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9185(11)
_cell_length_b                   9.1511(11)
_cell_length_c                   11.8137(15)
_cell_measurement_reflns_used    6249
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      31.11
_cell_measurement_theta_min      2.42
_cell_volume                     911.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9676
_diffrn_reflns_theta_full        31.67
_diffrn_reflns_theta_max         31.67
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    4.958
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pseudoprism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         5494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0382P)²+0.0710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                4482
_reflns_number_total             5494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00917k2.cif
_cod_data_source_block           Zn(MeImSMe)2I2
_cod_depositor_comments
'Adding full bibliography for 7035013--7035014.cif.'
_cod_original_cell_volume        911.15(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035014
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1261(3) 0.3984(3) 0.8530(2) 0.0401(5) Uani 1 1 d .
C2 C 0.0565(3) 0.2513(3) 0.9764(2) 0.0454(5) Uani 1 1 d .
H2 H 0.0049 0.1873 1.0110 0.054 Uiso 1 1 calc R
C3 C 0.1709(3) 0.2960(3) 1.0228(2) 0.0519(6) Uani 1 1 d .
H3 H 0.2123 0.2680 1.0937 0.062 Uiso 1 1 calc R
C4 C 0.3299(4) 0.4668(4) 0.9600(3) 0.0685(9) Uani 1 1 d .
H4A H 0.4336 0.3987 0.9377 0.089 Uiso 1 1 calc R
H4B H 0.3278 0.4944 1.0381 0.089 Uiso 1 1 calc R
H4C H 0.3056 0.5584 0.9137 0.089 Uiso 1 1 calc R
C5 C 0.3181(4) 0.3811(5) 0.6616(3) 0.0763(10) Uani 1 1 d .
H5A H 0.4005 0.3491 0.7147 0.099 Uiso 1 1 calc R
H5B H 0.3505 0.4360 0.5999 0.099 Uiso 1 1 calc R
H5C H 0.2986 0.2919 0.6329 0.099 Uiso 1 1 calc R
C6 C 0.1435(3) 0.0373(3) 0.6349(2) 0.0418(5) Uani 1 1 d .
C7 C 0.0345(3) 0.2223(3) 0.5188(2) 0.0530(6) Uani 1 1 d .
H7 H -0.0323 0.3144 0.4899 0.064 Uiso 1 1 calc R
C8 C 0.1503(4) 0.1183(4) 0.4595(2) 0.0622(8) Uani 1 1 d .
H8 H 0.1789 0.1252 0.3832 0.075 Uiso 1 1 calc R
C9 C 0.3488(4) -0.1394(5) 0.5020(4) 0.0844(11) Uani 1 1 d .
H9A H 0.3398 -0.1678 0.4255 0.110 Uiso 1 1 calc R
H9B H 0.3441 -0.2215 0.5526 0.110 Uiso 1 1 calc R
H9C H 0.4481 -0.1210 0.5081 0.110 Uiso 1 1 calc R
C10 C 0.3620(4) -0.0440(4) 0.7992(3) 0.0751(9) Uani 1 1 d .
H10A H 0.4436 -0.0743 0.7398 0.098 Uiso 1 1 calc R
H10B H 0.3979 -0.1028 0.8665 0.098 Uiso 1 1 calc R
H10C H 0.3381 0.0640 0.8145 0.098 Uiso 1 1 calc R
N1 N 0.0294(2) 0.3158(2) 0.87021(16) 0.0371(4) Uani 1 1 d .
N2 N 0.2127(2) 0.3894(2) 0.94541(18) 0.0459(5) Uani 1 1 d .
N3 N 0.0290(2) 0.1727(2) 0.62850(16) 0.0406(4) Uani 1 1 d .
N4 N 0.2191(3) 0.0003(3) 0.5316(2) 0.0545(5) Uani 1 1 d .
S1 S 0.13859(10) 0.50584(9) 0.73164(7) 0.0643(2) Uani 1 1 d .
S2 S 0.18632(10) -0.07906(9) 0.75551(8) 0.0647(2) Uani 1 1 d .
Zn Zn -0.11969(3) 0.28381(3) 0.75797(2) 0.03656(7) Uani 1 1 d .
I1 I -0.27998(2) 0.11851(2) 0.850136(15) 0.05273(6) Uani 1 1 d .
I2 I -0.31139(2) 0.54021(2) 0.683270(16) 0.05494(6) Uani 1 1 d .
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'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 '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
N1 C1 N2 109.9(2)
N1 C1 S1 125.43(18)
N2 C1 S1 124.70(18)
C3 C2 N1 109.1(2)
N2 C3 C2 106.4(2)
N3 C6 N4 109.5(2)
N3 C6 S2 125.63(19)
N4 C6 S2 124.8(2)
C8 C7 N3 109.5(3)
C7 C8 N4 107.3(2)
C1 N1 C2 106.53(19)
C1 N1 Zn 126.11(16)
C2 N1 Zn 127.29(16)
C3 N2 C1 108.0(2)
C3 N2 C4 125.6(2)
C1 N2 C4 126.3(3)
C6 N3 C7 106.4(2)
C6 N3 Zn 126.25(16)
C7 N3 Zn 127.32(18)
C6 N4 C8 107.3(2)
C6 N4 C9 126.9(3)
C8 N4 C9 125.8(3)
C1 S1 C5 101.00(14)
C6 S2 C10 101.44(15)
N1 Zn N3 103.14(8)
N1 Zn I1 109.61(6)
N3 Zn I1 112.17(6)
N1 Zn I2 112.90(6)
N3 Zn I2 109.17(6)
I1 Zn I2 109.749(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.323(3)
C1 N2 1.357(3)
C1 S1 1.738(3)
C2 C3 1.360(4)
C2 N1 1.374(3)
C3 N2 1.356(4)
C4 N2 1.458(3)
C5 S1 1.809(4)
C6 N3 1.331(3)
C6 N4 1.357(3)
C6 S2 1.742(3)
C7 C8 1.335(4)
C7 N3 1.367(3)
C8 N4 1.362(4)
C9 N4 1.455(4)
C10 S2 1.801(4)
N1 Zn 2.0183(18)
N3 Zn 2.028(2)
Zn I1 2.5822(5)
Zn I2 2.5852(7)
