10,12-Dimethylpteridino[6,7-<i>f</i>][1,10]phenanthroline-11,13(10<i>H</i>,12<i>H</i>)-dione–chloroform (1/1)
Olaprath, Waynie; Roden, Jennifer; Wheeler, Kraig A.; McGuire, Mark E.; Acta Crystallographica Section E 66 (2010) o2288–; doi:10.1107/S1600536810031570

data_2227446
_publ_section_title
;
 10,12-Dimethylpteridino[6,7-<i>f</i>][1,10]phenanthroline-11,13(10<i>H</i>,12<i>H</i>)-dione--chloroform
 (1/1)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2288
_journal_paper_doi               10.1107/S1600536810031570
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H12 N6 O2, C H Cl3'
_chemical_formula_moiety         'C18 H12 N6 O2, C H Cl3'
_chemical_formula_sum            'C19 H13 Cl3 N6 O2'
_chemical_formula_weight         463.70
_chemical_name_systematic
;
10,12-Dimethylpteridino[6,7-<i>f</i>][1,10]phenanthroline-11,13(10<i>H</i>,\
12<i>H</i>)-dione--chloroform (1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 108.0580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9043(2)
_cell_length_b                   16.4009(4)
_cell_length_c                   13.4872(4)
_cell_measurement_reflns_used    8311
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.869
_cell_measurement_theta_min      4.341
_cell_volume                     1872.63(8)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction
;
SAINT (Bruker, 2008) and XPREP (Bruker, 2008)
;
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'X-SEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15543
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    4.717
_exptl_absorpt_correction_T_max  0.5081
_exptl_absorpt_correction_T_min  0.2243
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent prism'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.6946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                3115
_reflns_number_total             3370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fl2311.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227446
_cod_database_fobs_code          2227446