#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/18/1511816.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_1511816
loop_
_publ_author_name
'Jarzembska, Katarzyna N.'
'Kamiński, Radosław'
'Wenger, Emmanuel'
'Lecomte, Claude'
'Dominiak, Paulina M.'
_publ_section_title
;
 Interplay between Charge Density Distribution, Crystal Structure
 Energetic Features, and Crystal Morphology of 6-Methyl-2-thiouracil
;
_journal_issue                   15
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              7764
_journal_paper_doi               10.1021/jp312158m
_journal_volume                  117
_journal_year                    2013
_chemical_formula_moiety         'C5 H6 N2 O S'
_chemical_formula_sum            'C5 H6 N2 O S'
_chemical_formula_weight         142.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.170(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.3135(7)
_cell_length_b                   14.432(3)
_cell_length_c                   9.5548(18)
_cell_measurement_temperature    10(1)
_cell_volume                     594.69(19)
_diffrn_ambient_temperature      10(1)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device
;
 Experimental setup as described by
 Fertey, R.: (2007) J. Appl. Cryst. 40, 526-531
;
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       'ω- and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39616
_diffrn_reflns_theta_full        42.56
_diffrn_reflns_theta_max         62.579
_diffrn_reflns_theta_min         2.557
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  1.095
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Absorption correction done by SORTAV
 Blessing, R. H.: (1995) Acta Cryst. A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         +0.84
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     231
_refine_ls_number_reflns         6304
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/[σ²(Fo)]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0223
_refine_ls_wR_factor_ref         0.0223
_reflns_number_gt                6304
_reflns_number_total             8699
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            jp312158m_si_003.cif
_cod_data_source_block           6m2tU_10K
_cod_original_cell_volume        594.69(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1511816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
S S2 0.69186(2) 0.441061(1) 0.165479(1) 0.00570(1) Uani 1 d
O O4 1.36513(6) 0.30800(2) -0.19186(3) 0.00763(4) Uani 1 d
N N1 0.75660(5) 0.26157(2) 0.10983(3) 0.00556(3) Uani 1 d
N N3 1.04852(5) 0.36004(2) -0.02345(3) 0.00576(4) Uani 1 d
C C4 1.17652(5) 0.28851(2) -0.10043(3) 0.00540(4) Uani 1 d
C C2 0.83943(5) 0.35020(2) 0.08022(3) 0.00498(4) Uani 1 d
C C5 1.07381(6) 0.19716(2) -0.06534(3) 0.00605(4) Uani 1 d
C C6 0.86780(5) 0.18567(2) 0.03948(3) 0.00536(4) Uani 1 d
C C7 0.75384(6) 0.09297(2) 0.08533(4) 0.00759(4) Uani 1 d
H H1 0.605(1) 0.2517(7) 0.1904(5) 0.01993 Uani 1 d
H H3 1.123(2) 0.4257(2) -0.048(1) 0.01998 Uani 1 d
H H7A 0.5166(6) 0.0956(7) 0.1172(9) 0.02862 Uani 1 d
H H7B 0.776(3) 0.0426(4) 0.0029(5) 0.02833 Uani 1 d
H H7C 0.891(2) 0.0696(6) 0.1734(5) 0.02839 Uani 1 d
H H5 1.159(2) 0.1378(3) -0.1221(7) 0.02089 Uani 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 'Su & Coppens, Acta. Cryst. (1997) A53, 749'
H H 0.0000 0.0000 'Su & Coppens, Acta. Cryst. (1997) A53, 749'
N N 0.0061 0.0033 'Su & Coppens, Acta. Cryst. (1997) A53, 749'
O O 0.0106 0.0060 'Su & Coppens, Acta. Cryst. (1997) A53, 749'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
S2 C2 N1 122.11(3)
S2 C2 N3 122.39(3)
O4 C4 N3 118.58(3)
O4 C4 C5 125.80(4)
N1 C2 N3 115.50(3)
N1 C6 C5 120.03(3)
N1 C6 C7 116.75(3)
N3 C4 C5 115.63(3)
C4 N3 C2 125.75(3)
C4 N3 H3 115.8(5)
C4 C5 C6 119.56(3)
C4 C5 H5 120.1(4)
C2 N1 C6 123.51(3)
C2 N1 H1 117.4(6)
C2 N3 H3 118.4(5)
C5 C6 C7 123.22(3)
C6 N1 H1 119.1(6)
C6 C5 H5 120.4(4)
C6 C7 H7B 110.9(4)
C6 C7 H7C 109.2(5)
C6 C7 H7A 111.8(5)
H7A C7 H7B 108.9(8)
H7A C7 H7C 107.9(6)
H7B C7 H7C 107.9(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S2 C2 1.6763(3)
O4 C4 1.2379(4)
N1 C2 1.3601(4)
N1 C6 1.3767(4)
N1 H1 1.030(1)
N3 C2 1.3601(4)
N3 C4 1.3886(4)
N3 H3 1.030(1)
C4 C5 1.4336(4)
C5 C6 1.3621(4)
C5 H5 1.083(1)
C6 C7 1.4946(4)
C7 H7B 1.077(1)
C7 H7C 1.077(1)
C7 H7A 1.077(1)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
S2 C2 N1 C6 178.37(2)
S2 C2 N1 H1 -2.6(6)
S2 C2 N3 C4 -178.73(2)
S2 C2 N3 H3 2.0(5)
O4 C4 N3 C2 -179.92(3)
O4 C4 N3 H3 -0.6(5)
O4 C4 C5 C6 179.03(3)
O4 C4 C5 H5 -1.1(4)
N1 C2 N3 C4 0.98(2)
N1 C2 N3 H3 -178.3(1)
N1 C6 C5 C4 0.81(2)
N1 C6 C5 H5 -179.04(8)
N1 C6 C7 H7B 157.2(5)
N1 C6 C7 H7C -84.0(5)
N1 C6 C7 H7A 35.4(5)
N3 C2 N1 C6 -1.34(2)
N3 C2 N1 H1 177.7(1)
N3 C4 C5 C6 -1.11(2)
N3 C4 C5 H5 178.7(2)
C4 C5 C6 C7 -178.53(3)
C2 N1 C6 C5 0.49(3)
C2 N1 C6 C7 179.86(3)
C2 N3 C4 C5 0.21(3)
C5 C4 N3 H3 179.50(8)
C5 C6 N1 H1 -178.57(9)
C5 C6 C7 H7B -23.5(5)
C5 C6 C7 H7C 95.3(4)
C5 C6 C7 H7A -145.3(5)
C7 C6 N1 H1 0.8(6)
C7 C6 C5 H5 1.6(4)
