Interplay between Charge Density Distribution, Crystal Structure Energetic Features, and Crystal Morphology of 6-Methyl-2-thiouracil
Jarzembska, Katarzyna N.; Kamiński, Radosław; Wenger, Emmanuel; Lecomte, Claude; Dominiak, Paulina M.; The Journal of Physical Chemistry C 117 (2013) 7764–; doi:10.1021/jp312158m

data_1511815
_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                 90.8638(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.3315(2)
_cell_length_b                   14.4396(5)
_cell_length_c                   9.5617(4)
_cell_measurement_temperature    90(1)
_cell_volume                     597.97(4)
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.76
_diffrn_measurement_device       'Bruker AXS Kappa APEX II Ultra diffractometer'
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45681
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         57.994
_diffrn_reflns_theta_min         2.555
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.881
_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    1.579
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         +0.63
_refine_diff_density_min         -0.28
_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         5710
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0128
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo)]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0171
_refine_ls_wR_factor_ref         0.0171
_reflns_number_gt                5710
_reflns_number_total             6473
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jp312158m_si_002.cif
_cod_data_source_block           6m2tU
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1511815