Structure of 1,3,9-trimethylalloxazine
Ertan, A.; Koziol, J.; Acta Crystallographica Section C 49 (1993) 2179–2181; doi:10.1107/S0108270193005803

data_2001189
_publ_section_title
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 Structure of 1,3,9-trimethylalloxazine
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2179
_journal_page_last               2181
_journal_paper_doi               10.1107/S0108270193005803
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H12 N4 O2'
_chemical_formula_weight         256.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0520(10)
_cell_length_b                   7.6160(10)
_cell_length_c                   22.429(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      10.7
_cell_volume                     1202.5(3)
_diffrn_measurement_device       'Siemens STOE/AED2'
_diffrn_measurement_method       '\w-2\q scan'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            2600
_diffrn_reflns_theta_max         69.53
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  90
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.4155(3)
_exptl_crystal_description       clean_faces
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.07
_refine_diff_density_min         -0.08
_refine_ls_hydrogen_treatment    refU_riding_on_respective_mother_atoms
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1451
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F) + 0.00024|F|^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          1451
_reflns_number_total             1987
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1075.cif
_cod_data_source_block           ab1075_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F) + 0.00024|F|^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.00024|F|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001189