1-(2,4-Dimethoxy-1,3,5-triazin-6-yloxy)pyrrolidine-2,5-dione, C~9~H~10~N~4~O~5~
Gλówka, M. L.; Sobańska, A. W.; Acta Crystallographica Section C 50 (1994) 1124–1126; doi:10.1107/S0108270193013666

data_2009911
_publ_section_title
;
 1-(2,4-Dimethoxy-1,3,5-triazin-6-yloxy)pyrrolidine-2,5-dione,
 C~9~H~10~N~4~O~5~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1124
_journal_page_last               1126
_journal_paper_doi               10.1107/S0108270193013666
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C9 H10 N4 O5'
_chemical_formula_sum            'C9 H10 N4 O5'
_chemical_formula_weight         254.18
_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           'SHELXTL (Sheldrick, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 94.330(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.8930(10)
_cell_length_b                   10.681(2)
_cell_length_c                   11.941(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1131.0(3)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2705
_diffrn_reflns_theta_max         77
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'white, transparent'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.284
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1731
_refine_ls_R_factor_obs          0.0438
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00445F~o~^-2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0562
_reflns_number_observed          1731
_reflns_number_total             2156
_reflns_observed_criterion       F~o~>=6\s(F~o~)
_cod_data_source_file            vs1011.cif
_cod_data_source_block           vs1011_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.00445F~o~^-2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.00445F~o~^-2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1130.99
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009911