The besylate salt of carbendazim: 2-(methoxycarbonylamino)benzimidazolium benzenesulfonate
Sepassi, Kia; Sanghvi, Tapan; Yalkowsky, Samuel H.; Acta Crystallographica Section E 62 (2006) o4403–o4404; doi:10.1107/S1600536806035537

data_2210778
_publ_section_title
;
 The besylate salt of carbendazim:
 2-(methoxycarbonylamino)benzimidazolium benzenesulfonate
;
_journal_coeditor_code           SJ2108
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4403
_journal_page_last               o4404
_journal_paper_doi               10.1107/S1600536806035537
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H10 N3 O2 +, C6 H5 O3 S -'
_chemical_formula_moiety         'C9 H10 N3 O2 +, C6 H5 O3 S -'
_chemical_formula_sum            'C15 H15 N3 O5 S'
_chemical_formula_weight         349.36
_chemical_melting_point          484
_chemical_name_common            'Carbendazim Besylate'
_chemical_name_systematic
;
2-(methoxycarbonylamino)benzimidazol-1-ium benzenesulfonate
;
_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                87.9448(12)
_cell_angle_beta                 75.7679(12)
_cell_angle_gamma                74.9244(12)
_cell_formula_units_Z            2
_cell_length_a                   9.0068(5)
_cell_length_b                   9.3944(5)
_cell_length_c                   9.6643(6)
_cell_measurement_reflns_used    624
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      3.16
_cell_volume                     765.01(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
MERCURY (Version 1.4; Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9724
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                2821
_reflns_number_total             3619
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2108.cif
_cod_data_source_block           I
_cod_database_code               2210778
_cod_database_fobs_code          2210778