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_4506051
_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         'C6 H8 N2 O2'
_chemical_formula_sum            'C6 H8 N2 O2'
_chemical_formula_weight         140.14
_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                90.0
_cell_angle_beta                 91.743(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.1769(5)
_cell_length_b                   12.1325(7)
_cell_length_c                   7.5571(6)
_cell_measurement_temperature    100(2)
_cell_volume                     657.72(8)
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device
'Agilent Technologies KM4CCD \k-axis diffractometer'
_diffrn_measurement_device_type  'Opal CCD detector'
_diffrn_measurement_method       \w-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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         45.786
_diffrn_reflns_theta_min         3.299
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.979
_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            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         +0.23
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    0
_refine_ls_number_parameters     123
_refine_ls_number_reflns         3592
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0281
_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          0.0308
_refine_ls_wR_factor_ref         0.0308
_reflns_number_gt                3592
_reflns_number_total             5486
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg300129z_si_012.cif
_cod_data_source_block           15dmU
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4506051