#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:26:27 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180429 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/98/7209800.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_7209800
loop_
_publ_author_name
'Owczarzak, Anita M.'
'Kourkoumelis, Nikolaos'
'Hadjikakou, Sotiris K.'
'Kubicki, Maciej'
_publ_section_title
;
 The impact of the anion size on the crystal packing in
 2-mercaptopyrimidine halides; isostructurality and polymorphism
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3607
_journal_paper_doi               10.1039/c3ce40240a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C4 H5 N2 S, I'
_chemical_formula_sum            'C4 H5 I N2 S'
_chemical_formula_weight         240.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.812(5)
_cell_length_b                   9.152(5)
_cell_length_c                   13.478(5)
_cell_measurement_reflns_used    1647
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1895
_cell_measurement_theta_min      2.8097
_cell_volume                     1457.0(11)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6674
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    4.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.576
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0289P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                1107
_reflns_number_total             1599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40240a.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               7209800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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
N1 N 0.4222(4) 0.3229(6) 0.4870(4) 0.0178(13) Uani 1 1 d .
H1 H 0.4006 0.3845 0.5334 0.021 Uiso 1 1 calc R
C2 C 0.5127(6) 0.2321(7) 0.5074(5) 0.0180(15) Uani 1 1 d .
S2 S 0.57996(16) 0.2320(2) 0.61488(12) 0.0239(4) Uani 1 1 d .
N3 N 0.5393(4) 0.1432(5) 0.4295(4) 0.0173(13) Uani 1 1 d .
H3 H 0.5978 0.0846 0.4365 0.021 Uiso 1 1 calc R
C4 C 0.4836(6) 0.1384(6) 0.3437(4) 0.0171(16) Uani 1 1 d .
H4 H 0.5066 0.0714 0.2937 0.021 Uiso 1 1 calc R
C5 C 0.3932(6) 0.2294(7) 0.3267(5) 0.0223(17) Uani 1 1 d .
H5 H 0.3520 0.2270 0.2662 0.027 Uiso 1 1 calc R
C6 C 0.3655(6) 0.3235(7) 0.4018(5) 0.0215(16) Uani 1 1 d .
H6 H 0.3048 0.3904 0.3928 0.026 Uiso 1 1 calc R
I1 I 0.27426(4) 0.55982(4) 0.63363(3) 0.01884(15) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.017(3) 0.020(3) 0.016(3) -0.003(2) -0.001(3) 0.002(3)
C2 0.014(4) 0.027(4) 0.014(3) 0.001(3) 0.005(3) -0.003(3)
S2 0.0197(11) 0.0367(11) 0.0154(9) -0.0026(8) -0.0024(8) 0.0012(8)
N3 0.014(3) 0.020(3) 0.018(3) 0.000(2) 0.001(3) 0.004(2)
C4 0.027(4) 0.016(3) 0.009(4) -0.001(3) -0.001(3) 0.003(3)
C5 0.030(5) 0.025(4) 0.012(3) 0.006(3) -0.003(3) -0.010(3)
C6 0.022(4) 0.018(4) 0.025(4) 0.007(3) 0.004(3) 0.003(3)
I1 0.0172(3) 0.0162(2) 0.0231(2) -0.0038(2) 0.0033(2) -0.0015(2)
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'
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
C6 N1 C2 124.4(6)
N3 C2 N1 112.5(6)
N3 C2 S2 124.3(5)
N1 C2 S2 123.2(5)
C4 N3 C2 125.0(6)
N3 C4 C5 120.6(6)
C6 C5 C4 116.4(6)
N1 C6 C5 121.1(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C6 1.329(8)
N1 C2 1.383(8)
C2 N3 1.365(7)
C2 S2 1.652(7)
N3 C4 1.332(8)
C4 C5 1.373(9)
C5 C6 1.368(9)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 I1 0.88 2.57 3.415(5) 160.1 .
N3 H3 I1 0.88 2.64 3.447(5) 152.3 3_556
C5 H5 I1 0.95 3.04 3.796(7) 137.9 2_564
