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_7214631
_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_formula_moiety         '2(C10 H18 N3 O), 2(C10 H17 N3 O), Cl6 Hg2'
_chemical_formula_sum            'C40 H70 Cl6 Hg2 N12 O4'
_chemical_formula_weight         1396.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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             2010-07-29T17:03:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.616(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4416(2)
_cell_length_b                   28.1838(11)
_cell_length_c                   25.9487(6)
_cell_measurement_reflns_used    12249
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.3042
_cell_measurement_theta_min      2.6718
_cell_volume                     5440.1(3)
_computing_cell_refinement       'CrysAlis RED (Oxford, 2007)'
_computing_data_collection       'CrysAlis RED (Oxford, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       '/o oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32624
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    5.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.399
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11114
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1003P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                6669
_reflns_number_total             11114
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25580d.txt
_cod_data_source_block           mb280710
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7214631