<i>N</i>-Chloromethyl-4-(dimethylamino)-<i>N,N</i>-dimethylanilinium chloride
Batsanov, Andrei S.; Collings, Jonathan C.; Marder, Todd B.; Acta Crystallographica Section E 61 (2005) o201–o202; doi:10.1107/S1600536804033860

data_2204994
_publ_section_title
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 <i>N</i>-Chloromethyl-4-(dimethylamino)-<i>N,N</i>-dimethylanilinium
 chloride
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o201
_journal_page_last               o202
_journal_paper_doi               10.1107/S1600536804033860
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C11 H18 Cl N2 +, Cl -'
_chemical_formula_moiety         'C11 H18 Cl N2 +, Cl -'
_chemical_formula_sum            'C11 H18 Cl2 N2'
_chemical_formula_weight         249.17
_chemical_name_systematic
;
N-Chloromethyl-4-(dimethylamino)-N,N-dimethylanilinium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.121(3)
_cell_length_b                   7.2340(10)
_cell_length_c                   12.773(2)
_cell_measurement_reflns_used    977
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      10.24
_cell_volume                     1266.8(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001a)'
_computing_data_reduction        'SAINT (Bruker, 2001a)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001b)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker SMART 6000 CCD area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17336
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.9615
_exptl_absorpt_correction_T_min  0.9233
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'(XPREP;SHELXTL), R(int) = 0.053 before correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'parallelepiped '
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.4607P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                2994
_reflns_number_total             3689
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6570.cif
_cod_data_source_block           I
_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:

'_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 
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_cod_database_code               2204994
_cod_database_fobs_code          2204994