Lamivudine as a Nucleoside Template To Engineer DNA-Like Double-Stranded Helices in Crystals
Vasconcelos, Alline Torquato; da Silva, Cameron Capeletti; Queiroz Júnior, Luiz Henrique Keng; Santana, Mábio João; Ferreira, Vinicius Sousa; Martins, Felipe Terra; Crystal Growth & Design 14 (2014) 4691–; doi:10.1021/cg500786m

data_4511806
_publ_section_title
;
 Lamivudine as a Nucleoside Template To Engineer DNA-Like Double-Stranded
 Helices in Crystals
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4691
_journal_paper_doi               10.1021/cg500786m
_journal_volume                  14
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety
'6(C8 H11 N3 O3 S), 4(C8 H12 N3 O3 S), 4(C4 H3 O4), 5.65(H2 O)'
_chemical_formula_sum            'C96 H137.3 N30 O51.66 S10'
_chemical_formula_weight         2858.76
_chemical_name_common            'Lamivudine Duplex III'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8814(15)
_cell_length_b                   25.3457(24)
_cell_length_c                   33.9620(28)
_cell_measurement_temperature    298(2)
_cell_volume                     12810(2)
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.918
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.1505
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            32990
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexahedron
_exptl_crystal_F_000             5986
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1778
_refine_ls_number_reflns         22838
_refine_ls_number_restraints     1605
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.2233
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1509P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.3029
_reflns_number_gt                9531
_reflns_number_total             22838
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg500786m_si_002.cif
_cod_data_source_block           LamivudineDuplexIII
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511806.cif.
;
_cod_original_cell_volume        12809.6(35)
_cod_database_code               4511806