Isopropylamidinium Chloride
Barker, J.; Powell, H. R.; Acta Crystallographica Section C 52 (1996) 2307–2309; doi:10.1107/S0108270196002843

data_2005369
_publ_section_title
;
 Isopropylamidinium Chloride
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2307
_journal_page_last               2309
_journal_paper_doi               10.1107/S0108270196002843
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C4 H11 N2 + , Cl -'
_chemical_formula_moiety         'C4 H11 N2, Cl'
_chemical_formula_structural     'C4 H11 N2, Cl'
_chemical_formula_sum            'C4 H11 Cl N2'
_chemical_formula_weight         122.60
_chemical_name_common            'Isopropylamidine hydrochloride'
_chemical_name_systematic        'Isopropylamidine hydrochloride'
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.000
_cell_angle_beta                 100.776(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   10.6713(7)
_cell_length_b                   6.6936(6)
_cell_length_c                   21.0352(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    153
_cell_measurement_theta_max      37.8
_cell_measurement_theta_min      37.1
_cell_volume                     1476.04(17)
_computing_cell_refinement       'Rigaku AFC7R Software'
_computing_data_collection       'Rigaku AFC7R Software'
_computing_data_reduction        'Rigaku AFC7R Software'
_computing_molecular_graphics    'CAMERON (Pearce & Watkin, 1993)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      153
_diffrn_measurement_device       'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2435
_diffrn_reflns_theta_max         50.78
_diffrn_reflns_theta_min         5.0
_diffrn_standards_decay_%        -0.015
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  .92
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .488
_refine_diff_density_min         -.325
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_coef       33.(2)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   4.976
_refine_ls_hydrogen_treatment    'H atoms riding on attached C or N'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     216
_refine_ls_number_reflns         1366
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0368
_refine_ls_shift/esd_max         .0181
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0443
_reflns_number_observed          1366
_reflns_number_total             1521
_reflns_observed_criterion       F>5\s(F)
_cod_data_source_file            hu1140.cif
_cod_data_source_block           jim1
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004F^2^]' 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^(F)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1476.04
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H11 Cl1 N2'
_cod_database_code               2005369