Lumiflavinium (7,8,10-Trimethylisoalloxazinium) Nitrate
Wouters, J.; Evrard, G.; Durant, F.; Acta Crystallographica Section C 51 (1995) 1223–1227; doi:10.1107/S0108270194014265

data_2003537
_publ_section_title
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 Lumiflavinium (7,8,10-Trimethylisoalloxazinium) Nitrate
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1223
_journal_page_last               1227
_journal_paper_doi               10.1107/S0108270194014265
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'synthesis (Yoneda, 1976)'
_chemical_formula_structural     '2C13 H12 N4 O2,4HNO3'
_chemical_formula_sum            'C13 H14 N6 O8'
_chemical_formula_weight         382.2
_chemical_name_common            lumiflavine
_chemical_name_systematic
;
Lumiflavinium (7,8,10-trimethylbenzo[g]
pteridine-2,4(1H,3H)-dione) nitrate.
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.0100(10)
_cell_length_b                   7.1040(10)
_cell_length_c                   34.086(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      50
_cell_measurement_theta_min      40
_cell_volume                     3392.5(6)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction
'NRCVAX (Gabe,  Le Page, Charland,  Lee & White,  1989)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  NRCVAX
_computing_structure_solution
'SIR92 (Altomare,  Cascarano, Giacovazzo & Guagliardi, 1994)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'ENRAF NONIUS CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            4804
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         72
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        0.04
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.05
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.05
_refine_ls_hydrogen_treatment    'U~iso~ refined for H atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         2499
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.122
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.063
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2499
_reflns_number_total             3397
_reflns_observed_criterion       'I > 2\s(I)'
_cod_data_source_file            du1097.cif
_cod_data_source_block           LUMI
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scans' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               2003537