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_2241794
_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_iupac          'C2 H9 N2 +, H2 P O3 -'
_chemical_formula_moiety         'C2 H9 N2 +, H2 O3 P -'
_chemical_formula_sum            'C2 H11 N2 O3 P'
_chemical_formula_weight         142.10
_chemical_name_systematic
;
2,2-Dimethylhydrazin-1-ium dihydrogen phosphite
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0690(2)
_cell_length_b                   6.9970(2)
_cell_length_c                   11.7001(6)
_cell_measurement_reflns_used    4031
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.37
_cell_volume                     660.57(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0232
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5347
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.393
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.279
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1395
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0374P)^2^+0.2030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                1365
_reflns_number_total             1395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5314sup1.cif
_cod_data_source_block           II
_cod_database_code               2241794
_cod_database_fobs_code          2241794
_shelx_hkl_checksum              78941
_shelx_res_checksum              19740