Cyclopropylcarboxamidinium Chloride
Barker, James; Powell, Harold R.; Acta Crystallographica Section C 54 (1998) 1189–1191; doi:10.1107/S0108270197018829

data_2007529
_publ_section_title
;
 Cyclopropylcarboxamidinium Chloride
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1189
_journal_page_last               1191
_journal_paper_doi               10.1107/S0108270197018829
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C4 H9 N2 1+, Cl 1-'
_chemical_formula_moiety         ' C4 H9 Cl1 N2 '
_chemical_formula_sum            'C4 H9 Cl N2'
_chemical_formula_weight         120.58
_chemical_name_systematic
;
Cyclopropylcarboximidamide Hydrochloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.00(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8.00
_cell_length_a                   11.5910(10)
_cell_length_b                   10.8910(10)
_cell_length_c                   10.9030(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      74.96
_cell_measurement_theta_min      74.31
_cell_volume                     1215.3(3)
_computing_cell_refinement
'AFC-7R Processing Software (Molecular Structure Corporation, 1993b)'
_computing_data_collection
'R-Axis Processing Software (Molecular Structure Corporation, 1993a)'
_computing_data_reduction        'R-Axis Processing Software'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement
'CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku R-Axis-IIc image-plate'
_diffrn_measurement_method
;Arndt-Wonacott method; 30 non-overlapping images, each with an exposure time
 of
30 min and an oscillation range of 6.0\%
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2865
_diffrn_reflns_theta_max         24.43
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.51
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             513.07
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       100E1(9)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         898
_refine_ls_R_factor_obs          .052
_refine_ls_shift/esd_max         0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Chebychev polynomial (Carruthers & Watkin, 1979)'
_refine_ls_wR_factor_obs         .053
_reflns_number_observed          898
_reflns_number_total             969
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1206.cif
_cod_data_source_block           ha1206
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'monoclinic ' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1215.2(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        ' C4 H9 Cl1 N2 '
_cod_database_code               2007529
_cod_database_fobs_code          2007529