(9-Anthrylmethyl)trimethylammonium chloride monohydrate
Christopher M. Beaudry; Jenny Pehl; Karen M. Wovkulich; Acta Crystallographica Section E 59 (2003) o897–o898; doi:10.1107/S1600536803011280

data_2202002
_publ_section_title
;
 (9-Anthrylmethyl)trimethylammonium chloride monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o897
_journal_page_last               o898
_journal_paper_doi               10.1107/S1600536803011280
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C18 H20 N 1+, Cl 1-, H2 O'
_chemical_formula_moiety         'C18 H20 N 1+, Cl 1-, H2 O'
_chemical_formula_sum            'C18 H22 Cl N O'
_chemical_formula_weight         303.83
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.0880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1368(6)
_cell_length_b                   10.2645(8)
_cell_length_c                   19.351(2)
_cell_measurement_reflns_used    3212
_cell_measurement_temperature    148.2
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.5
_cell_volume                     1615.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      148.2
_diffrn_measurement_device_type  'SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7199
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             648.00
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.536
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.0070
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0565
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                3143
_reflns_number_total             4282
_reflns_threshold_expression     F^2^>3\s(F^2^)
_cod_data_source_file            fl6038.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 86 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C18 H22 Cl N O '
_cod_database_code               2202002
_cod_database_fobs_code          2202002