4-Amino-<i>N</i>-isopropylbenzamidinium chloride ethanol solvate
Jarak, Ivana; Karminski - Zamola, Grace; Pavlović, Gordana; Popović, Zora; Acta Crystallographica Section C 61 (2005) o98–o100; doi:10.1107/S0108270104033281

data_2014644
_publ_section_title
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 4-Amino-<i>N</i>-isopropylbenzamidinium chloride ethanol solvate
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o98
_journal_page_last               o100
_journal_paper_doi               10.1107/S0108270104033281
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H16 N3 +, Cl -, C2 H6 O'
_chemical_formula_moiety         'C10 H16 N3 +, Cl -, C2 H6 O'
_chemical_formula_sum            'C12 H22 Cl N3 O'
_chemical_formula_weight         259.78
_chemical_melting_point          519(2)
_chemical_name_systematic
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4-Amino-N-isopropylbenzamidinium chloride ethanol solvate
;
_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                96.339(12)
_cell_angle_beta                 105.022(14)
_cell_angle_gamma                100.649(13)
_cell_formula_units_Z            2
_cell_length_a                   8.7458(15)
_cell_length_b                   9.2177(14)
_cell_length_c                   9.7938(15)
_cell_measurement_reflns_used    2250
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_volume                     738.9(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2004)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'PLATON98 (Spek, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur2 diffractometer with Sapphire 3 CCD detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9188
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         4.36
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count '1 ref frame per 50 dc frames'
_diffrn_standards_number         '48 ref frames'
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3183
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+0.0256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                2461
_reflns_number_total             3183
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1107.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '517--521' was changed to '519(2)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '517--521' was changed to '519(2)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2014644
_cod_database_fobs_code          2014644