4-(Ammoniomethyl)pyridinium dichloride
El Glaoui, Meher; Kefi, Riadh; Amri, Olfa; Jeanneau, Erwann; Ben Nasr, Cherif; Acta Crystallographica Section E 64 (2008) o2204–; doi:10.1107/S1600536808034405

data_2219765
_publ_section_title
;
 4-(Ammoniomethyl)pyridinium dichloride
;
_journal_coeditor_code           BG2217
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2204
_journal_paper_doi               10.1107/S1600536808034405
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H10 N2 2+, 2Cl -'
_chemical_formula_moiety         'C6 H10 N2 2+, 2(Cl -)'
_chemical_formula_sum            'C6 H10 Cl2 N2'
_chemical_formula_weight         181.06
_chemical_name_systematic
;
4-(Ammoniomethyl)pyridinium dichloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                79.14(3)
_cell_angle_beta                 70.94(4)
_cell_angle_gamma                70.19(3)
_cell_formula_units_Z            2
_cell_length_a                   7.257(2)
_cell_length_b                   7.339(3)
_cell_length_c                   8.7520(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     412.9(2)
_computing_cell_refinement       'CAD-4 EXPRESS (Straver, 1992)'
_computing_data_collection       'CAD-4 EXPRESS (Straver, 1992)'
_computing_data_reduction        'RC93 (Watkin <i>et al.</i>,  1994)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3311
_diffrn_reflns_theta_full        27.966
_diffrn_reflns_theta_max         27.966
_diffrn_reflns_theta_min         2.472
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 400
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0622
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.000636
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:  0.823 0.257 0.531
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0356
_refine_ls_wR_factor_gt          0.0303
_refine_ls_wR_factor_ref         0.0301
_reflns_number_gt                1670
_reflns_number_total             1995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2217.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2219765
_cod_database_fobs_code          2219765