Experimental Electron-Density Study of 4-Cyanoimidazolium-5-olate at 120 K
Bianchi, R.; Gervasio, G.; Viscardi, G.; Acta Crystallographica Section B 54 (1998) 66–72; doi:10.1107/S0108768197009269

data_2105612
_publ_section_title
;
 Experimental Electron-Density Study of 4-Cyanoimidazolium-5-olate at 120
 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              66
_journal_page_last               72
_journal_paper_doi               10.1107/S0108768197009269
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C4 H3 N3 O'
_chemical_formula_weight         109.09
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4.00
_cell_length_a                   12.584(3)
_cell_length_b                   9.699(2)
_cell_length_c                   3.674(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    120
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     448.4(3)
_diffrn_ambient_temperature      120
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2943
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         40
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.1241
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.6158
_exptl_crystal_description
;
;
_exptl_crystal_F_000             224.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.26
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.851
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    8
_refine_ls_number_parameters     215
_refine_ls_number_reflns         1528
_refine_ls_R_factor_obs          0.0376
_refine_ls_shift/su_max          0.08
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0380
_reflns_number_observed          2943
_cod_data_source_file            na0081.cif
_cod_data_source_block           II
_cod_original_formula_sum        'C4 H3 N3 O1 '
_cod_database_code               2105612