Hydroxytropylium chloride: the first crystal structure of an unfunctionalized hydroxytropylium ion.
Jandl, Christian; Pöthig, Alexander; Acta crystallographica. Section C, Structural chemistry 73 (2017) 810–813; doi:10.1107/S2053229617013183

data_2311924
_publ_section_title
;
 Hydroxytropylium chloride: the first crystal structure of an
 unfunctionalized hydroxytropylium ion.
;
_journal_coeditor_code           FP3042
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              810
_journal_page_last               813
_journal_paper_doi               10.1107/S2053229617013183
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C7 H7 O +, Cl -'
_chemical_formula_moiety         'C7 H7 O +, Cl -'
_chemical_formula_sum            'C7 H7 Cl O'
_chemical_formula_weight         142.58
_chemical_name_systematic
;
Hydroxytropylium chloride
;
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 98.727(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8622(3)
_cell_length_b                   6.9718(4)
_cell_length_c                   10.1539(5)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    123
_cell_measurement_theta_max      36.3569
_cell_measurement_theta_min      2.9217
_cell_volume                     340.21(3)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
PLATON (Spek, 2009), enCIFer (Allen <i>et al.</i>,  2004) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)and ShelXle (H\"ubschle <i>et al.</i>,
2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14261
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             148
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.147
_refine_ls_abs_structure_details
;
Flack (1983) and Parsons <i>et al.</i> (2013)
;
_refine_ls_abs_structure_Flack   0.097(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1690
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0407P)^2^+0.0399P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                1682
_reflns_number_total             1690
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fp3042sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        340.22(3)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2311924
_shelx_hkl_checksum              93386
_shelx_res_checksum              4242