Cyanurate Mimics of Hydrogen-Bonding Patterns of Nucleic Bases: Crystal Structure of a 1:1 Molecular Complex of 9-Ethyladenine andN-Methylcyanuric Acid
Pedireddi, V. R.; Ranganathan, Anupama; Ganesh, Krishna N.; Organic Letters 3 (2001) 99–; doi:10.1021/ol006811p

data_1507500
_publ_section_title
;
 Cyanurate Mimics of Hydrogen-Bonding Patterns of Nucleic Bases:&#x2009;
 Crystal Structure of a 1:1 Molecular Complex of 9-Ethyladenine
 andN-Methylcyanuric Acid
;
_journal_issue                   1
_journal_name_full               'Organic Letters'
_journal_page_first              99
_journal_paper_doi               10.1021/ol006811p
_journal_volume                  3
_journal_year                    2001
_chemical_formula_sum            'C7 H9 N5'
_chemical_formula_weight         163.19
_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_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 117.2(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.712(1)
_cell_length_b                   12.524(2)
_cell_length_c                   8.438(1)
_cell_measurement_temperature    293(2)
_cell_volume                     818.9(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3310
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       needles
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0281(80)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.136
_refine_ls_goodness_of_fit_obs   1.230
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_restrained_S_obs      1.230
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_obs          0.0665
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.3804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1785
_refine_ls_wR_factor_obs         0.1423
_reflns_number_observed          750
_reflns_number_total             1175
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol006811p_s1.cif
_cod_data_source_block           data
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.3804P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.3804P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        818.9(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1507500