(2,4,6-Trimethylphenyl){2-[<i>N</i>-(2,4,6-trimethylphenyl)formamido]ethyl}ammonium chloride
Ikhile, Monisola I.; Bala, Muhammad D.; Acta Crystallographica Section E 68 (2012) o3263–; doi:10.1107/S1600536812044595

data_2237069
_publ_section_title
;
 (2,4,6-Trimethylphenyl){2-[<i>N</i>-(2,4,6-trimethylphenyl)formamido]ethyl}ammonium
 chloride
;
_journal_coeditor_code           XU5637
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3263
_journal_paper_doi               10.1107/S1600536812044595
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H29 N2 O +, Cl -'
_chemical_formula_moiety         'C21 H29 N2 O +, Cl -'
_chemical_formula_sum            'C21 H29 Cl N2 O'
_chemical_formula_weight         360.91
_chemical_name_systematic
;
(2,4,6-Trimethylphenyl){2-[<i>N</i>-(2,4,6-
trimethylphenyl)formamido]ethyl}ammonium chloride
;
_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                74.857(2)
_cell_angle_beta                 86.315(2)
_cell_angle_gamma                74.635(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2516(2)
_cell_length_b                   8.8822(2)
_cell_length_c                   14.7524(4)
_cell_measurement_reflns_used    3132
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.96
_cell_measurement_theta_min      2.46
_cell_volume                     1006.38(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19610
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0478P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                2975
_reflns_number_total             4853
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5637.cif
_cod_data_source_block           I
_cod_database_code               2237069
_cod_database_fobs_code          2237069