Redetermination of hydrogenhydrazinium dichloride
Kruszynski, Rafal; Trzesowska, Agata; Acta Crystallographica Section E 63 (2007) i179–i179; doi:10.1107/S1600536807042523

data_2215685
_publ_section_title
;
 Redetermination of hydrogenhydrazinium dichloride
;
_journal_coeditor_code           WM2141
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i179
_journal_page_last               i179
_journal_paper_doi               10.1107/S1600536807042523
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'N2 H6 2+ , 2Cl -'
_chemical_formula_moiety         'H6 N2 2+ , 2Cl -'
_chemical_formula_sum            'Cl2 H6 N2'
_chemical_formula_weight         104.97
_chemical_name_common
;
Hydrazine Dihydrochloride
;
_chemical_name_systematic
;
Hydrogenhydrazinium dichloride
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_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                   7.87310(10)
_cell_length_b                   7.87310(10)
_cell_length_c                   7.87310(10)
_cell_measurement_reflns_used    1003
_cell_measurement_temperature    291.0(3)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      4.0
_cell_volume                     488.020(11)
_computing_cell_refinement       'CrysAlis RED (UNIL IC & Kuma, 2000)'
_computing_data_collection       'CrysAlis CCD (UNIL IC & Kuma, 2000)'
_computing_data_reduction        'CrysAlis RED (UNIL IC & Kuma, 2000)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 1990) and ORTEP-3 (Farrugia 1997)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291.0(3)
_diffrn_detector_area_resol_mean 1048576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Kuma KM4 CCD'
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0036
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4076
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         4.48
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  16.67
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      1.43
_exptl_crystal_density_method    'Berman density torsion balance'
_exptl_crystal_description       needle
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.421
_refine_ls_extinction_coef       0.46(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.335
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.0263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0437
_reflns_number_gt                146
_reflns_number_total             146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2141.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ac 2ab'
_cod_database_code               2215685
_cod_database_fobs_code          2215685