Experimental and theoretical study of thymine and cytosine derivatives: the crucial role of weak noncovalent interactions
Barceló-Oliver, Miquel; Baquero, Beatriz A.; Bauzá, Antonio; García-Raso, Angel; Terrón, Angel; Mata, Ignasi; Molins, Elies; Frontera, Antonio; CrystEngComm 14 (2012) 5777–; doi:10.1039/c2ce25580d

data_7214630
_publ_section_title
;
 Experimental and theoretical study of thymine and cytosine derivatives:
 the crucial role of weak noncovalent interactions
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5777
_journal_paper_doi               10.1039/c2ce25580d
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H18 N3 O, Br'
_chemical_formula_sum            'C10 H18 Br N3 O'
_chemical_formula_weight         276.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-05-25T11:23:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.62(5)
_cell_angle_beta                 84.50(3)
_cell_angle_gamma                81.14(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6850(10)
_cell_length_b                   8.004(3)
_cell_length_c                   12.907(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      4.6
_cell_measurement_wavelength     0.71073
_cell_volume                     679.2(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled \w scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.025288
_diffrn_orient_matrix_UB_12      0.057086
_diffrn_orient_matrix_UB_13      0.069721
_diffrn_orient_matrix_UB_21      -0.04774
_diffrn_orient_matrix_UB_22      -0.103415
_diffrn_orient_matrix_UB_23      0.031176
_diffrn_orient_matrix_UB_31      0.14203
_diffrn_orient_matrix_UB_32      -0.045047
_diffrn_orient_matrix_UB_33      0.01497
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2785
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.59
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_correction_T_min  0.3444
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
a grid of 8 x 8 x 8 = 512 sampling points was used
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2661
_refine_ls_number_restraints     417
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                1532
_reflns_number_total             2661
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25580d.txt
_cod_data_source_block           pm166b
_cod_database_code               7214630