<i>trans</i>-(6-Bromo-2-cyclohexen-1-yl)pyridinium bromide
Han, Xinghua; Baker, Ronald J.; Masnovi, John; Acta Crystallographica Section C 55 (1999) 1360–1361; doi:10.1107/S0108270199004709

data_2008782
_publ_section_title
;
 <i>trans</i>-(6-Bromo-2-cyclohexen-1-yl)pyridinium bromide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1360
_journal_page_last               1361
_journal_paper_doi               10.1107/S0108270199004709
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C11 H13 BrN+, Br-'
_chemical_formula_structural     '(C5H5N C6H8Br) Br'
_chemical_formula_sum            'C11 H13 Br2 N'
_chemical_formula_weight         319.04
_chemical_name_systematic
;
    trans-N-(6-Bromocyclohex-2-enyl)pyridinium bromide
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.523(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.9550(8)
_cell_length_b                   14.4941(11)
_cell_length_c                   12.2793(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      6.00
_cell_volume                     1212.88(19)
_computing_cell_refinement       'CAD-4 PC Software  (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD-4 PC Software (Enraf-Nonius, 1993)'
_computing_data_reduction        'DATRD2  in NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'NRCVAX (Gabe et al., 1989)'
_computing_publication_material  'TABLES in  NRCVAX  (January  1994 Version)'
_computing_structure_refinement  'LSTSQ in NRCVAX'
_computing_structure_solution    'SOLVER in NRCVAX'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       '\w scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       -8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4585
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        3.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.65
_exptl_absorpt_correction_T_max  0.394
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSORP in NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'plate cut from long needle'
_exptl_crystal_F_000             621.81
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.78
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0002F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.041
_refine_ls_wR_factor_ref         0.041
_reflns_number_gt                1494
_reflns_number_total             2155
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            fr1193.cif
_cod_data_source_block           1
_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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 14 times.

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

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0002F^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)+0.0002F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1212.88(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008782