10-Methylisoalloxazine 5-oxide from synchrotron powder diffraction data
Rohlíček, Jan; Cibulka, Radek; Cibulková, Jana; Maixner, Jaroslav; Hušák, Michal; Acta Crystallographica Section E 66 (2010) o3350–o3351; doi:10.1107/S1600536810048932

data_2228277
_publ_section_title
;
 10-Methylisoalloxazine 5-oxide from synchrotron powder diffraction
 data
;
_journal_coeditor_code           CV5002
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3350
_journal_page_last               o3351
_journal_paper_doi               10.1107/S1600536810048932
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H8 N4 O3'
_chemical_formula_moiety         'C11 H8 N4 O3'
_chemical_formula_sum            'C11 H8 N4 O3'
_chemical_formula_weight         244.21
_chemical_name_common
;
10-Methylisoalloxazine 5-oxide
;
_chemical_name_systematic
;
10-methylbenzo[<i>g</i>]pteridine-2,4(3<i>H</i>,10<i>H</i>)-dione 5-oxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90.0
_cell_angle_beta                 90.830(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.8774(6)
_cell_length_b                   14.5321(4)
_cell_length_c                   4.9305(2)
_cell_measurement_temperature    293
_cell_volume                     994.22(6)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 1994)'
_computing_data_collection
'ESRF SPEC (Certified Scientific Software, 2003)'
_computing_data_reduction        'CRYSFIRE (Shirley, 2000)'
_computing_molecular_graphics
'Mercury (Macrae <i>et al.</i>, 2006) and PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 1994)'
_computing_structure_solution    'FOX (Favre-Nicolin & \<Cern\'y, 2002)'
_diffrn_measurement_device_type  'ESRF Grenoble, BM20'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8856
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             504
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  yellow
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        36.5
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        3251
_pd_meas_scan_method             step
_pd_phase_name
'from C:/PiGi/skola/flavin2/gsas/02/FLAVIN2-RIETVELD-RESTR-complete'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        36.5
_pd_proc_2theta_range_min        4.0
_pd_proc_info_datetime           2010-10-27T10:43:09
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    1199.79     2:   -234.522     3:   -315.536     4:    152.956
      5:    123.532     6:   -246.657     7:    116.810     8:    83.9272
      9:   -107.809    10:   -12.4938    11:    79.2500    12:   -25.2804
     13:   -27.8174    14:    13.6120    15:    6.03858    16:   -3.86487
     17:    2.09281    18:    9.92947    19:   -18.6000    20:    1.36657
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_ls_pref_orient_corr
;
March-Dollase
AXIS  1 Ratio=   0.89956  h= 0.000  k= 0.000  l= 1.000
Prefered orientation correction range: Min=   0.85318, Max=   1.37377
;
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  21 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens,  (1999). J. Appl.
Cryst.,32,281-289.
Peak tails are ignored  where the intensity is below 0.0001 times the peak
  Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0420
_pd_proc_ls_prof_wR_expected     0.0213
_pd_proc_ls_prof_wR_factor       0.0558
_pd_proc_number_of_points        3251
_pd_spec_mounting                capilary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              20
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.183
_refine_ls_goodness_of_fit_all   2.67
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     73
_refine_ls_number_restraints     57
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_number_total             371
_cod_data_source_file            cv5002.cif
_cod_data_source_block           I
_cod_original_cell_volume        994.22(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2228277