1-Phenethylguanidinium Chloride
Soriano-Lesh, Michelle Ann; Holt, Elizabeth M.; Aguirre García, Fermin; Soriano-García, Manuel; Acta Crystallographica Section C 54 (1998) 1187–1189; doi:10.1107/S0108270198003321

data_2007539
_publ_section_title
;
 1-Phenethylguanidinium Chloride
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1187
_journal_page_last               1189
_journal_paper_doi               10.1107/S0108270198003321
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C10 H16 N5 1+, Cl 1-'
_chemical_formula_structural     'C10 H16 N5 Cl'
_chemical_formula_sum            'C10 H16 Cl N5'
_chemical_formula_weight         241.73
_chemical_melting_point          450.1(10)
_chemical_name_common            Phenformin
_chemical_name_systematic
;
 1-Phenethylbiguanide hydrochloride (Phenformin)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.916(3)
_cell_length_b                   9.372(2)
_cell_length_c                   19.076(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      15.0
_cell_volume                     2541.3(9)
_computing_cell_refinement       'XSCANS (Siemens, 1991)'
_computing_data_collection       'Siemens R3m/V diffractometer software'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \q/2\q
_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  0.053
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7413
_diffrn_reflns_theta_max         31.16
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      1.260
_exptl_crystal_density_method    'flotation in bromoform/benzene'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.339
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.339
_refine_ls_R_factor_all          0.155
_refine_ls_R_factor_obs          .071
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0001P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.051
_refine_ls_wR_factor_obs         .041
_reflns_number_observed          3267
_reflns_number_total             7399
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1267.cif
_cod_data_source_block           ka1267
_cod_depositor_comments
;
'_chemical_melting_point' value '176-178^o^C' was changed to
'450.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Adriana Da\<skevi\<c

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0001P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0001P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C10 H16 N5 Cl'
_cod_database_code               2007539