<i>p</i>-Phenylenediamine and its dihydrate: two-dimensional isomorphism and mechanism of the dehydration process, and N—H···N and N—H···π interactions
Czapik, Agnieszka; Konowalska, Hanna; Gdaniec, Maria; Acta Crystallographica Section C 66 (2010) o128–o132; doi:10.1107/S010827011000541X

data_2017551
_publ_section_title
;
 <i>p</i>-Phenylenediamine and its dihydrate: two-dimensional
 isomorphism and mechanism of the dehydration process, and
 N---H&#x00B7;&#x00B7;&#x00B7;N and N---H&#x00B7;&#x00B7;&#x00B7;\p
 interactions
;
_journal_coeditor_code           FG3154
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o128
_journal_page_last               o132
_journal_paper_doi               10.1107/S010827011000541X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H8 N2 , 2H2 O'
_chemical_formula_moiety         'C6 H8 N2 , 2H2 O'
_chemical_formula_sum            'C6 H12 N2 O2'
_chemical_formula_weight         144.18
_chemical_name_systematic
;
<i>p</i>-phenylenedimamine dihydrate
;
_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   difmap
_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                   8.8599(8)
_cell_length_b                   15.0248(14)
_cell_length_c                   5.8952(4)
_cell_measurement_reflns_used    2078
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.66
_cell_volume                     784.76(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM4CCD \k geometry'
_diffrn_measurement_method       \w
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3790
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         4.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.0295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                662
_reflns_number_total             830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3154.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P nma'
_cod_database_code               2017551
_cod_database_fobs_code          2017551