Polymorph II of 2-(2-Ethyl-2,3-dihydro-1-benzofuran-2-yl)imidazolinium Chloride
Belin, Claude; Pena, Richard; Chauvet, Alain; Ribet, Jean Paul; Maurel, Jean Louis; Acta Crystallographica Section C 54 (1998) IUC9800004–; doi:10.1107/S0108270198099818

data_2007119
_publ_contact_author
;  C.Belin
Laboratoire des Agr\'egats Mol\'eculaires et Mat\'eriaux Inorganiques
ESA 5072 CC15
Universit\'e de Montpellier II
Sciences et Techniques du Languedoc
2 Place Eug\`ene Bataillon 34095 Montpellier C\'edex 5
France
;
_publ_section_title
;
 Polymorph II of 2-(2-Ethyl-2,3-dihydro-1-benzofuran-2-yl)imidazolinium
 Chloride
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800004
_journal_paper_doi               10.1107/S0108270198099818
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C13 H17 N2 O 1+ , Cl 1-'
_chemical_formula_sum            'C13 H17 Cl N2 O'
_chemical_formula_weight         252.74
_chemical_name_common            'efaroxan hydrochloride'
_chemical_name_systematic
;
 [2-[2-ethyl-2,3-dihydro-2-benzofuranyl]]-2-imidazolinium chloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.22(5)
_cell_angle_beta                 85.53(3)
_cell_angle_gamma                86.14(4)
_cell_formula_units_Z            2
_cell_length_a                   7.086(2)
_cell_length_b                   8.329(3)
_cell_length_c                   11.655(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.2
_cell_measurement_theta_min      9.7
_cell_volume                     648.6(5)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software'
_computing_data_reduction        'home program'
_computing_molecular_graphics    'ORTEP (Johnson, 1976), ATOMS (Dowty, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w-(2/3)\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71090
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.2014
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3938
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_correction_T_min  0.9872
_exptl_absorpt_correction_type   'numerical, SHELX76 (Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.286
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.2110
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                1223
_reflns_number_total             3665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qb0028.cif
_cod_data_source_block           racem
_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 'calc
w=1/[\s^2^(Fo^2^)+(0.0522P)^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^)+(0.0522P)^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_cell_volume        648.6(4)
_cod_database_code               2007119
_cod_database_fobs_code          2007119