2-(1,2,3,4-Tetrahydro-1-naphthyl)imidazolium chloride monohydrate
Bruni, Bruno; Bartolucci, Gianluca; Ciattini, Samuele; Coran, Silvia; Acta Crystallographica Section E 66 (2010) o2321–; doi:10.1107/S1600536810030473

data_2227290
_publ_section_title
;
 2-(1,2,3,4-Tetrahydro-1-naphthyl)imidazolium chloride monohydrate
;
_journal_coeditor_code           BX2288
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2321
_journal_paper_doi               10.1107/S1600536810030473
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H15 N2 +, Cl -, H2 O'
_chemical_formula_moiety         'C13 H15 N2 +, Cl -, H2 O'
_chemical_formula_sum            'C13 H17 Cl N2 O'
_chemical_formula_weight         252.74
_chemical_name_systematic
;
2-(1,2,3,4-Tetrahydro-1-naphthyl)imidazolium chloride
monohydrate
;
_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'
_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                 92.6660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.82990(10)
_cell_length_b                   12.6671(2)
_cell_length_c                   10.5375(2)
_cell_measurement_reflns_used    3348
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      61.44
_cell_measurement_theta_min      4.20
_cell_volume                     1310.67(4)
_computing_cell_refinement       'CrysAlis Pro CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis Pro CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis Pro RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur PX Ultra CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Oxford Diffraction, Enhance ULTRA assembly'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3831
_diffrn_reflns_theta_full        61.56
_diffrn_reflns_theta_max         61.56
_diffrn_reflns_theta_min         5.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregularly shaped prism'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.327
_refine_ls_extinction_coef       0.0042(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1981
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.6835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                1883
_reflns_number_total             1981
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2288.cif
_cod_data_source_block           I
_cod_original_cell_volume        1310.67(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227290
_cod_database_fobs_code          2227290