(<i>Z</i>)-<i>N</i>-(1-Ethoxyethylidene)-2,6-bis(propan-2-yl)anilinium chloride hemihydrate
Mokhtabad Amrei, Leila; Boeré, René T.; Acta Crystallographica Section E 68 (2012) o2870–; doi:10.1107/S1600536812037543

data_2236443
_publ_section_title
;
 (<i>Z</i>)-<i>N</i>-(1-Ethoxyethylidene)-2,6-bis(propan-2-yl)anilinium
 chloride hemihydrate
;
_journal_coeditor_code           LH5519
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2870
_journal_paper_doi               10.1107/S1600536812037543
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H26 N O +, Cl -, 0.5H2 O'
_chemical_formula_moiety         'C16 H26 N O +, Cl -, 0.5(H2 O)'
_chemical_formula_sum            'C16 H27 Cl N O1.5'
_chemical_formula_weight         292.84
_chemical_name_systematic
;
(<i>Z</i>)-<i>N</i>-(1-Ethoxyethylidene)-2,6-bis(propan-2-yl)anilinium
chloride hemihydrate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.6370(10)
_cell_angle_beta                 69.8310(10)
_cell_angle_gamma                82.9760(10)
_cell_formula_units_Z            4
_cell_length_a                   11.2193(7)
_cell_length_b                   12.9719(8)
_cell_length_c                   12.9832(8)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.40
_cell_volume                     1752.83(19)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25695
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       Block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.374
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         8002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0404P)^2^+0.4642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                6041
_reflns_number_total             8002
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lh5519.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C16 H27 Cl1 N1 O1.5'
_cod_database_code               2236443
_cod_database_fobs_code          2236443