1-Amino-3-ammonioguanidinium dichloride
A. van der Lee; M. Barboiu; Acta Crystallographica Section E 60 (2004) o89–o91; doi:10.1107/S160053680302840X

data_2203109
_publ_section_title
;
 1-Amino-3-ammonioguanidinium dichloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o89
_journal_page_last               o91
_journal_paper_doi               10.1107/S160053680302840X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C1 H9 N5 2+, 2Cl 1-'
_chemical_formula_moiety         'C1 H9 N5 2+, 2Cl 1-'
_chemical_formula_sum            'C H9 Cl2 N5'
_chemical_formula_weight         162.02
_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
_cell_angle_alpha                90
_cell_angle_beta                 94.36(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.503(2)
_cell_length_b                   21.234(8)
_cell_length_c                   6.936(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     661.3(4)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1993)'
_computing_data_reduction        'XDISK in P3'
_computing_molecular_graphics    'Mercury (CCDC, 2002) and PLATON (Spek, 2003)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Watkin et al., 2001)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type
;
Siemens P3 4-circle diffractometer
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3211
_diffrn_reflns_theta_full        25.003
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_min         1.918
_diffrn_standards_decay_%        6.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
Platon (Spek, 1990)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             336.000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000458
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 %TMethod, part 1,
 Chebychev polynomial, (Watkin, 1994, Prince, 1982).
 \hfil\break
 [weight] = $1.0/[A_0T_0(x)+A_1T_1(x) ... +A_{n-1}]T_{n-1}(x)]$
 where A$_i$ are the Chebychev coefficients listed below and
 $x$= F$_{\mathrm{calc}}$/F$_{\mathrm{max}}.$\hfil\break
 Method = Robust Weighting (Prince, 1982).\hfil\break
 W = [weight] * [1-(\Delta F/6\sigma F)$^2$]$^2$.\hfil\break
 A$_{0-2}$ are 10.8, 13.7, and 4.14, respectively.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1072
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                1404
_reflns_number_total             1840
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn6008.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C1 H9 Cl2 N5'
_cod_database_code               2203109
_cod_database_fobs_code          2203109