Ethane-1,2-diammonium dibromide: a redetermination at 100K
Arderne, Charmaine; Kruger, Gert J.; Acta Crystallographica Section E 66 (2010) o2470–; doi:10.1107/S1600536810033313

data_2227485
_publ_section_title
;
 Ethane-1,2-diammonium dibromide: a redetermination at 100K
;
_journal_coeditor_code           HB5586
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2470
_journal_paper_doi               10.1107/S1600536810033313
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C2 H10 N2 2+, 2Br -'
_chemical_formula_moiety         'C2 H10 N2 2+, 2(Br -)'
_chemical_formula_sum            'C2 H10 Br2 N2'
_chemical_formula_weight         221.94
_chemical_name_common            'Ethylenediammonium dibromide'
_chemical_name_systematic
;
Ethane-1,2-diammonium dibromide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.323(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.144(2)
_cell_length_b                   4.7598(7)
_cell_length_c                   4.8146(7)
_cell_measurement_reflns_used    2937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.74
_cell_volume                     340.29(8)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics
;
X-SEED (Barbour, 2001) and <i>Mercury</i> (Macrae <i>et al.</i>,
2006).
;
_computing_publication_material
;
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3261
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    11.795
_exptl_absorpt_correction_T_max  0.2013
_exptl_absorpt_correction_T_min  0.1006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(AXScale; Bruker, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.386
_refine_ls_extinction_coef       0.051(3)
_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   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+0.5674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0346
_refine_ls_wR_factor_ref         0.0347
_reflns_number_gt                475
_reflns_number_total             481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5586.cif
_cod_data_source_block           I
_cod_original_cell_volume        340.30(8)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2227485
_cod_database_fobs_code          2227485