Ethylenediammonium chloride thiocyanate
Karoui, Sahel; Kamoun, Slaheddine; Michaud, François; Acta Crystallographica Section E 69 (2013) o669–; doi:10.1107/S1600536813008830

data_2237791
_publ_section_title
;
 Ethylenediammonium chloride thiocyanate
;
_journal_coeditor_code           CV5396
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o669
_journal_paper_doi               10.1107/S1600536813008830
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C2 H10 N2 2+, Cl -, S C N -'
_chemical_formula_moiety         'C2 H10 N2 2+, Cl -, C N S -'
_chemical_formula_sum            'C3 H10 Cl N3 S'
_chemical_formula_weight         155.65
_chemical_melting_point          443
_chemical_name_common            'ethane-1,2 diammonium chloride thiocyanate'
_chemical_name_systematic
;
Ethylendiammonium chloride thiocyanate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.436(3)
_cell_angle_beta                 92.193(3)
_cell_angle_gamma                94.341(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2726(2)
_cell_length_b                   6.3462(2)
_cell_length_c                   9.1745(3)
_cell_measurement_reflns_used    5534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.6979
_cell_measurement_theta_min      3.2157
_cell_volume                     363.52(2)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Agilent, 2012)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg <i>et al.</i>, 1999) and <i>Mercury</i>
(Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 1999) and <i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Agilent Xcalibur (Sapphire2)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6396
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.8873
_exptl_absorpt_correction_T_min  0.7368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      1.398
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelipipedic
_exptl_crystal_F_000             164
_exptl_crystal_size_max          0.4973
_exptl_crystal_size_mid          0.4203
_exptl_crystal_size_min          0.1700
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.251
_refine_ls_extinction_coef       0.294(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     74
_refine_ls_number_reflns         2189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0383P)^2^+0.0716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                1947
_reflns_number_total             2189
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5396.cif
_cod_data_source_block           I
_cod_database_code               2237791
_cod_database_fobs_code          2237791