<i>N,N</i>-Dimethylbiguanidium nitrate
Zhu, Miaoli; Lu, Liping; Yang, Pin; Acta Crystallographica Section E 59 (2003) o586–o588; doi:10.1107/S1600536803006639

data_2202232
_publ_section_title
;
 <i>N,N</i>-Dimethylbiguanidium nitrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o586
_journal_page_last               o588
_journal_paper_doi               10.1107/S1600536803006639
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C4 H12 N5 1+, N O3 1-'
_chemical_formula_moiety         'C4 H12 N5 1+, N O3 1-'
_chemical_formula_sum            'C4 H12 N6 O3'
_chemical_formula_weight         192.20
_chemical_name_common            'N,N-dimethylbiguanidium nitrate'
_chemical_name_systematic
;
N,N-dimethylbiguanidium nitrate
;
_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                78.109(5)
_cell_angle_beta                 73.979(6)
_cell_angle_gamma                85.353(6)
_cell_formula_units_Z            2
_cell_length_a                   7.204(3)
_cell_length_b                   7.534(3)
_cell_length_c                   8.821(4)
_cell_measurement_reflns_used    2484
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      24.727
_cell_measurement_theta_min      2.764
_cell_volume                     450.1(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      184(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1875
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0627P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                1181
_reflns_number_total             1559
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6070.cif
_cod_data_source_block           I
_cod_database_code               2202232
_cod_database_fobs_code          2202232