The napsylate salt of carbendazim: 2-(methoxycarbonylamino)benzimidazolium naphthalene-1-sulfonate
Sepassi, Kia; Nichol, Gary S.; Yalkowsky, Samuel H.; Acta Crystallographica Section E 62 (2006) o5172–o5173; doi:10.1107/S1600536806035549

data_2211196
_publ_section_title
;
 The napsylate salt of carbendazim:
 2-(methoxycarbonylamino)benzimidazolium naphthalene-1-sulfonate
;
_journal_coeditor_code           SJ2109
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5172
_journal_page_last               o5173
_journal_paper_doi               10.1107/S1600536806035549
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H10 N3 O2 + , C10 H7 O3 S -'
_chemical_formula_moiety         'C9 H10 N3 O2 + , C10 H7 O3 S -'
_chemical_formula_sum            'C19 H17 N3 O5 S'
_chemical_formula_weight         399.42
_chemical_melting_point          496
_chemical_name_common            'Carbendazim napsylate'
_chemical_name_systematic
;
2-(methoxycarbonylamino)benzimidazolium naphthalene-1-sulfonate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.696(3)
_cell_length_b                   14.729(6)
_cell_length_c                   16.061(6)
_cell_measurement_reflns_used    1346
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      2.50
_cell_volume                     1820.6(12)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_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  0.1225
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20111
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.333
_refine_ls_abs_structure_details 'Flack (1983), with 1582 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.136
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.4451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                1707
_reflns_number_total             2143
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2109.cif
_cod_data_source_block           I
_cod_database_code               2211196
_cod_database_fobs_code          2211196