4-(1<i>H</i>,3<i>H</i>^+^-1,3-Benzimidazol-2-ylio)pyridine <i>N</i>-oxide dihydrogenphosphate monohydrate
Zhang, Bing-guang; Liu, Yong-Jiang; Gou, Shao-hua; Duan, Chun-Ying; You, Xiao-Zeng; Acta Crystallographica Section C 55 (1999) 1929–1930; doi:10.1107/S0108270199010185

data_2009210
_publ_section_title
;
 4-(1<i>H</i>,3<i>H</i>^+^-1,3-Benzimidazol-2-ylio)pyridine
 <i>N</i>-oxide dihydrogenphosphate monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1929
_journal_page_last               1930
_journal_paper_doi               10.1107/S0108270199010185
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C12 H10 N3 O 1+, H2 P O4 1-, H2 O'
_chemical_formula_moiety         'C12 H10 N3 O 1+, H2 P O4 1-, H2 O'
_chemical_formula_sum            'C12 H14 N3 O6 P'
_chemical_formula_weight         327.23
_chemical_name_systematic
;
 4-Benzoimidazol-2-yl-pyridinium N-oxide dihydrogenphosphate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.93(4)
_cell_angle_beta                 103.99(3)
_cell_angle_gamma                107.26(7)
_cell_formula_units_Z            2
_cell_length_a                   7.503(8)
_cell_length_b                   9.702(5)
_cell_length_c                   10.501(3)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.74
_cell_measurement_theta_min      4.90
_cell_volume                     700.2(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3084
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        5.17
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       0.076(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2467
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_obs          .033
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.2386P] where P = Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.094
_refine_ls_wR_factor_obs         .089
_reflns_number_observed          2177
_reflns_number_total             2467
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ta1261.cif
_cod_data_source_block           duan9901
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.2386P] where P = Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0455P)^2^+0.2386P] where P = Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        700.1(8)
_cod_database_code               2009210