Study of the chelating capacity of nucleobase analogs with biological interest: XRD structural study and ab initio molecular orbital calculations on 1-methyl and 1,6,7-trimethyllumazine
Acuña-Cueva, Esther R.; Faure, René; Jiménez-Pulido, Sonia B.; Moreno-Carretero, Miguel N.; Peña-Ruiz, Tomás; Journal of Molecular Structure 697 (2004) 65–; doi:10.1016/j.molstruc.2004.03.022

data_1549449
_publ_section_title
;
 Study of the chelating capacity of nucleobase analogs with biological
 interest: XRD structural study and ab initio molecular orbital
 calculations on 1-methyl and 1,6,7-trimethyllumazine
;
_journal_issue                   1-3
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              65
_journal_paper_doi               10.1016/j.molstruc.2004.03.022
_journal_volume                  697
_journal_year                    2004
_chemical_formula_sum            'C9 H10 N4 O2'
_chemical_formula_weight         206.21
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 125.1500(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1360(4)
_cell_length_b                   6.5850(2)
_cell_length_c                   10.5380(4)
_cell_measurement_reflns_used    1433
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.032
_cell_measurement_theta_min      0.998
_cell_volume                     915.54(5)
_computing_cell_refinement       kappaCCD
_computing_data_collection       KappaCCD
_computing_data_reduction        KappaCCD
_computing_structure_refinement  'SHELXTL v5.1 IRIX'
_computing_structure_solution    'SHELXTL v5.1 IRIX'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       KappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2773
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.111
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             432
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   4.13(432)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    xyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_obs          0.0547
_refine_ls_shift/esd_max         1.947
_refine_ls_shift/esd_mean        0.353
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1067P)^2^+0.0551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1793
_refine_ls_wR_factor_obs         0.1464
_reflns_number_observed          1800
_reflns_number_total             2773
_reflns_observed_criterion       '>4 sigma(I)'
_cod_data_source_file            mlmd.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1067P)^2^+0.0551P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.1067P)^2^+0.0551P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1549449