6-Nitrobenzimidazolium dihydrogen phosphate 6-nitrobenzimidazole solvate dihydrate
Shao, Zhi-Dong; Jiang, Xiao; Lan, Shao-Min; Di, Wen-Jing; Liang, Yun-Xiao; Acta Crystallographica Section E 66 (2010) o1757–o1758; doi:10.1107/S1600536810023603

data_2226715
_publ_section_title
;
 6-Nitrobenzimidazolium dihydrogen phosphate 6-nitrobenzimidazole
 solvate dihydrate
;
_journal_coeditor_code           WM2359
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1757
_journal_page_last               o1758
_journal_paper_doi               10.1107/S1600536810023603
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H6 N3 O2 +, H2 P O4 -, C7 H5 N3 O2, 2H2 O'
_chemical_formula_moiety
'C7 H6 N3 O2 +, H2 P O4 -, (C7 H5 N3 O2), 2(H2 O)'
_chemical_formula_sum            'C14 H17 N6 O10 P'
_chemical_formula_weight         460.31
_chemical_name_systematic
;
6-Nitrobenzimidazolium dihydrogen phosphate 6-nitrobenzimidazole solvate
dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.73(3)
_cell_angle_beta                 107.10(3)
_cell_angle_gamma                111.66(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4683(19)
_cell_length_b                   9.990(2)
_cell_length_c                   11.407(2)
_cell_measurement_reflns_used    6404
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.10
_cell_volume                     949.5(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'Crystal Structure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'<i>ORTEPII</i> (Johnson, 1976) and DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9332
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.7024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                2827
_reflns_number_total             4286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm2359.cif
_cod_data_source_block           I
_cod_original_cell_volume        949.4(3)
_cod_database_code               2226715
_cod_database_fobs_code          2226715