From a Single Molecule to Molecular Crystal Architectures: Structural and Energetic Studies of Selected Uracil Derivatives
Jarzembska, Katarzyna N.; Kubsik, Marcin; Kamiński, Radosław; Woźniak, Krzysztof; Dominiak, Paulina M.; Crystal Growth & Design 12 (2012) 2508–; doi:10.1021/cg300129z

data_4506052
_publ_section_title
;
 From a Single Molecule to Molecular Crystal Architectures: Structural and
 Energetic Studies of Selected Uracil Derivatives
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2508
_journal_paper_doi               10.1021/cg300129z
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C4 H4 N2 S2'
_chemical_formula_sum            'C4 H4 N2 S2'
_chemical_formula_weight         144.21
_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                 99.772(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.1926(4)
_cell_length_b                   14.5355(11)
_cell_length_c                   9.7860(9)
_cell_measurement_temperature    100(1)
_cell_volume                     587.72(9)
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_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  'Helios 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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16082
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_correction_T_min  0.8718
_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            orange
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         +0.35
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    0
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1264
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0228
_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/[\s^2^(Fo)]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0247
_refine_ls_wR_factor_ref         0.0247
_reflns_number_gt                1264
_reflns_number_total             1610
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg300129z_si_014.cif
_cod_data_source_block           24dtU
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4506052