<i>o</i>-Phenylenediaminium chloride nitrate
Soudani, Sarra; Kefi, Riadh; Jelsch, Christian; Wenger, Emmanuel; Ben Nasr, Cherif; Acta Crystallographica Section E 69 (2013) o600–; doi:10.1107/S1600536813007447

data_2237632
_publ_section_title
;
 <i>o</i>-Phenylenediaminium chloride nitrate
;
_journal_coeditor_code           HB7052
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o600
_journal_paper_doi               10.1107/S1600536813007447
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C6 H10 N2 2+, Cl -, N O3 -'
_chemical_formula_moiety         'C6 H10 N2 2+, Cl -, N O3 -'
_chemical_formula_sum            'C6 H10 Cl N3 O3'
_chemical_formula_weight         207.61
_chemical_name_systematic
;
<i>o</i>-Phenylenediaminium chloride nitrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro12
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.3695(5)
_cell_length_b                   8.2367(5)
_cell_length_c                   14.2398(7)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      3.1
_cell_volume                     864.36(9)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2004)'
_computing_data_reduction
'DENZO and SCALEPACK  (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  '<i>MoPro</i> (Jelsch <i>et al.</i>, 2005)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon100 CMOS detector'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.01218
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26823
_diffrn_reflns_theta_full        19.50
_diffrn_reflns_theta_max         19.50
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         812
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.255
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          -0.002
_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.P)^2^+2.3P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                812
_reflns_number_total             812
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7052.cif
_cod_data_source_block           I
_cod_original_cell_volume        864.36(8)
_cod_database_code               2237632
_cod_database_fobs_code          2237632