A mesoionic pyridazinium sulfonate; an unexpected reaction product
Simonsen, O.; Fanghanel, E.; Brummerstedt Iversen, B.; Krebs Larsen, F.; Acta Crystallographica Section C 50 (1994) 1150–1152; doi:10.1107/S0108270193013022

data_2009824
_publ_section_title
;
 A mesoionic pyridazinium sulfonate; an unexpected reaction product
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1150
_journal_page_last               1152
_journal_paper_doi               10.1107/S0108270193013022
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H11 N3 O4 S'
_chemical_formula_weight         293.30
_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 Table 2.2B'
_cell_angle_alpha                90.
_cell_angle_beta                 101.98(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.179(3)
_cell_length_b                   18.217(2)
_cell_length_c                   8.712(1)
_cell_measurement_reflns_used    '25 [70]'
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.70
_cell_measurement_theta_min      11.36
_cell_volume                     1269.8(5)
_computing_data_reduction
;Xtal3.0 ADDREF and SORTRF (Hall & Stewart, 1990; Norrestam
 & Nielson, 1982)
;
_computing_publication_material  'Xtal3.0 NBONDLA and ATABLE'
_computing_structure_refinement  'Xtal3.0 CRYLSQ'
_computing_structure_solution    'XRAY76 (Stewart et al., 1976)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3700
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        5.7
_diffrn_standards_interval_count '100 (orientation)'
_diffrn_standards_interval_time  '180 (intensity)'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.26
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      1.530(10)
_exptl_crystal_density_method    'flotation in CCl~4~ and CHCl~3~'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.7
_refine_diff_density_min         -0.6
_refine_ls_goodness_of_fit_obs   5.8
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3471
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.074
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          2968
_reflns_number_total             3700
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ab1104.cif
_cod_data_source_block           ab1104_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        '1270 (1) [1218 (2)]'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009824