1,1-Dimethylbiguanidium(2+) dinitrate
Fridrichová, Michaela; Císařová, Ivana; Němec, Ivan; Acta Crystallographica Section E 68 (2012) o18–o19; doi:10.1107/S1600536811051105

data_2233344
_publ_section_title
;
 1,1-Dimethylbiguanidium(2+) dinitrate
;
_journal_coeditor_code           ZQ2139
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o18
_journal_page_last               o19
_journal_paper_doi               10.1107/S1600536811051105
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C4 H13 N5 2+, 2N O3 -'
_chemical_formula_moiety         'C4 H13 N5 2+, 2(N O3 -)'
_chemical_formula_sum            'C4 H13 N7 O6'
_chemical_formula_weight         255.21
_chemical_name_common
;
1,1-Dimethylbiguanidium(2+) dinitrate
metformin nitrate
;
_chemical_name_systematic
;
1,1-Dimethylbiguanidium(2+) dinitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6020(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7850(2)
_cell_length_b                   5.7313(2)
_cell_length_c                   26.5321(7)
_cell_measurement_reflns_used    2377
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1
_cell_volume                     1159.63(6)
_computing_cell_refinement
'<i>COLLECT</i> (Hooft, 1998) and <i>DENZO</i> (Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>COLLECT</i> (Hooft, 1998) and <i>DENZO</i> (Otwinowski & Minor, 1997)'
_computing_data_reduction
'<i>COLLECT</i> (Hooft, 1998) and <i>DENZO</i> (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'<i>PLATON</i> (Spek, 2009) and <i>DIAMOND</i> (Brandenburg, 2006)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_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  0.050
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13222
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.238
_refine_ls_extinction_coef       0.037(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0581P)^2^+0.3152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                1913
_reflns_number_total             2228
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2139.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233344
_cod_database_fobs_code          2233344