4,6-Dimethyl-2<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidine-5,7(4<i>H</i>,6<i>H</i>)-dione‒4,7-phenanthroline (1/1)
Carmen R. Maldonado; Miguel Quirós; Juan M. Salas; Acta Crystallographica Section E 63 (2007) o2727–o2727; doi:10.1107/S1600536807020478

data_2213323
_publ_section_title
;4,6-Dimethyl-2<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidine-5,7(4<i>H</i>,6<i>H</i>)-dione--4,7-phenanthroline
 (1/1)
;
_journal_coeditor_code           GK2069
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2727
_journal_page_last               o2727
_journal_paper_doi               10.1107/S1600536807020478
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H7 N5 O2, C12 H8 N2'
_chemical_formula_moiety         'C6 H7 N5 O2, C12 H8 N2'
_chemical_formula_sum            'C18 H15 N7 O2'
_chemical_formula_weight         361.37
_chemical_name_systematic
'4,6-Dimethyl-2H-1,2,3-triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione--4,7-phenanthroline (1/1)'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.674(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9787(9)
_cell_length_b                   11.8174(13)
_cell_length_c                   17.7359(19)
_cell_measurement_reflns_used    1829
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      2.4
_cell_volume                     1631.5(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\f and \w'
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10150
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0.4
_diffrn_standards_number         119
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0529
_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^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                2224
_reflns_number_total             3732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2069.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213323
_cod_database_fobs_code          2213323