Proton-bifurcated C—H···(O,O) hydrogen bonds in 2,3-dichloro-6-nitrobenzylaminium chloride
Rathore, R. S.; Narasimhamurthy, T.; Vijay, T.; Yathirajan, H. S.; Nagaraja, P.; Acta Crystallographica Section C 62 (2006) o36–o38; doi:10.1107/S0108270105038114

data_2014300
_publ_section_title
;
 Proton-bifurcated C---H&#x00B7;&#x00B7;&#x00B7;(O,O) hydrogen bonds in
 2,3-dichloro-6-nitrobenzylaminium chloride
;
_journal_coeditor_code           AV1275
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o36
_journal_page_last               o38
_journal_paper_doi               10.1107/S0108270105038114
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C7 H7 Cl2 N2 O2 +, Cl -'
_chemical_formula_moiety         'C7 H7 Cl2 N2 O2 +, Cl -'
_chemical_formula_sum            'C7 H7 Cl3 N2 O2'
_chemical_formula_weight         257.50
_chemical_melting_point          516
_chemical_name_common            'Nitrobenzene derivative'
_chemical_name_systematic
;
2,3-dichloro-6-nitrobenzylaminium chloride
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.128(15)
_cell_angle_beta                 100.939(16)
_cell_angle_gamma                103.523(16)
_cell_formula_units_Z            4
_cell_length_a                   6.889(7)
_cell_length_b                   12.116(12)
_cell_length_c                   13.286(13)
_cell_measurement_reflns_used    363
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1020.3(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10895
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .52
_exptl_crystal_size_min          .21
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4146
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.7937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                3161
_reflns_number_total             4146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1275.cif
_cod_data_source_block           I
_cod_original_cell_volume        1020.3(17)
_cod_database_code               2014300
_cod_database_fobs_code          2014300