1-Butyl-2,3,3-trimethylindol-1-ium iodide
da Costa Duarte, Rodrigo; Kommers Reimann, Louise; Severo Rodembusch, Fabiano; Gustavo Teixeira Alves Duarte, Luís; IUCrData 3 (2018) x181130–; doi:10.1107/S2414314618011306

data_1549795
_publ_section_title
;
 1-Butyl-2,3,3-trimethylindol-1-ium iodide
;
_journal_coeditor_code           HB4247
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x181130
_journal_paper_doi               10.1107/S2414314618011306
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C15 H22 N +, I -'
_chemical_formula_moiety         'C15 H22 N +, I -'
_chemical_formula_sum            'C15 H22 I N'
_chemical_formula_weight         343.23
_chemical_name_systematic
;
1-Butyl-2,3,3-trimethylindol-1-ium iodide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.631(12)
_cell_length_b                   11.614(8)
_cell_length_c                   16.976(11)
_cell_measurement_reflns_used    9006
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.203
_cell_measurement_theta_min      2.606
_cell_volume                     3082(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX CCD detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         2.400
_exptl_absorpt_coefficient_mu    2.060
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0190
_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^)+(0.0198P)^2^+1.6747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0472
_reflns_number_gt                3166
_reflns_number_total             3784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4247sup1.cif
_cod_data_source_block           I
_cod_database_code               1549795
_cod_database_fobs_code          1549795
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.836
_shelx_hkl_checksum              78014
_shelx_res_checksum              4124