Naphthalene-1,5-diammonium dichloride
Boufas, Sihem; Merazig, Hocine; Bendjeddou, Lamia; Beghidja, Adel; Dénés, Georges; Acta Crystallographica Section E 62 (2006) o5268–o5270; doi:10.1107/S1600536806043868

data_2210970
_publ_section_title
;
 Naphthalene-1,5-diammonium dichloride
;
_journal_coeditor_code           DN2077
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5268
_journal_page_last               o5270
_journal_paper_doi               10.1107/S1600536806043868
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H12 N2 2+, 2Cl -'
_chemical_formula_moiety         'C10 H12 N2 2+, 2Cl -'
_chemical_formula_structural     'C10 H12 N2, Cl2'
_chemical_formula_sum            'C10 H12 Cl2 N2'
_chemical_formula_weight         231.12
_chemical_name_common            'Naphthalene-1,5-diammonium dichloride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.3940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5766(4)
_cell_length_b                   5.1650(4)
_cell_length_c                   12.2001(7)
_cell_measurement_reflns_used    4491
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     527.85(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 1997)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor 1997) and Scalepack'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
'WinGX (Farrugia, 1999) and Parst (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_theta_full        29.94
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+0.2248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                1265
_reflns_number_total             1523
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2077.cif
_cod_data_source_block           I
_cod_database_code               2210970
_cod_database_fobs_code          2210970