2-[2-(2-Ethyl-2,3-dihydrobenzofuranyl)]-2-imidazoline Hydrobromide
Belin, C.; Chauvet, A.; Leloup, J. M.; Ribet, J. P.; Maurel, J. L.; Acta Crystallographica Section C 51 (1995) 2439–2441; doi:10.1107/S0108270195006706

data_2004176
_publ_section_title
;
 2-[2-(2-Ethyl-2,3-dihydrobenzofuranyl)]-2-imidazoline Hydrobromide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2439
_journal_page_last               2441
_journal_paper_doi               10.1107/S0108270195006706
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H16 N2 O , H Br'
_chemical_formula_sum            'C13 H17 Br N2 O'
_chemical_formula_weight         297.18
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90
_cell_angle_beta                 103.11(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.181(2)
_cell_length_b                   8.485(3)
_cell_length_c                   11.446(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      6.8
_cell_volume                     679.2(4)
_computing_data_collection
'Enraf-Nonius CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Enraf-Nonius CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976); ATOMS (Dowty, 1993)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3264
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.929
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   'numerical (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.87
_refine_ls_number_parameters     101
_refine_ls_number_reflns         983
_refine_ls_R_factor_obs          0.0391
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0035F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0494
_reflns_number_observed          983
_reflns_number_total             2894
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1181.cif
_cod_data_source_block           pa1181a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0035F^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)+0.0035F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        679.3(3)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004176