Different cation-protonation patterns in molecular salts of unsymmetrical dimethyhydrazine: C~2~H~9~N~2~·Br and C~2~H~9~N~2~·H~2~PO~3~
Katinaitė, Judita; Harrison, William T. A.; Acta Crystallographica Section E 72 (2016) 1206–1210; doi:10.1107/S2056989016011993

data_2241793
_publ_section_title
;
 Different cation-protonation patterns in molecular salts of unsymmetrical
 dimethyhydrazine: C~2~H~9~N~2~&#x00B7;Br and
 C~2~H~9~N~2~&#x00B7;H~2~PO~3~
;
_journal_coeditor_code           SU5314
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1206
_journal_page_last               1210
_journal_paper_doi               10.1107/S2056989016011993
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C2 H9 N2 +, Br -'
_chemical_formula_sum            'C2 H9 Br N2'
_chemical_formula_weight         141.02
_chemical_name_systematic
;
1,1-Dimethylhydrazin-1-ium bromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.838(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.2423(2)
_cell_length_b                   5.12390(10)
_cell_length_c                   16.1839(3)
_cell_measurement_reflns_used    5743
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.52
_cell_volume                     1094.20(3)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6485
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.526
_exptl_absorpt_coefficient_mu    7.361
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       rod
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.475
_refine_ls_extinction_coef       0.0151(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.3874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                1224
_reflns_number_total             1258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5314sup1.cif
_cod_data_source_block           I
_cod_database_code               2241793
_cod_database_fobs_code          2241793
_shelx_hkl_checksum              32412
_shelx_res_checksum              58143