1,3-Bis(2,4,6-trimethylphenyl)imidazolium perchlorate
Wang, Ruiyao; Aquino, Manuel A.S.; IUCrData 4 (2019) x190494–; doi:10.1107/S2414314619004942

data_1550880
_publ_section_title
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 1,3-Bis(2,4,6-trimethylphenyl)imidazolium perchlorate
;
_journal_coeditor_code           SJ4202
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x190494
_journal_paper_doi               10.1107/S2414314619004942
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C21 H25 N2 +, Cl O4 -'
_chemical_formula_moiety         'C21 H25 N2 +, Cl O4 -'
_chemical_formula_sum            'C21 H25 Cl N2 O4'
_chemical_formula_weight         404.88
_chemical_name_systematic
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1,3-Bis(2,4,6-trimethylphenyl)imidazolium perchlorate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 103.9580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4771(2)
_cell_length_b                   16.0726(4)
_cell_length_c                   15.7922(3)
_cell_measurement_reflns_used    3592
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.66
_cell_volume                     2088.14(8)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0248
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9700
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.990
_diffrn_reflns_theta_min         1.836
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.9490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.287
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
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_refine_ls_abs_structure_Flack   0.11(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         5877
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0521P)^2^+0.1933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                5049
_reflns_number_total             5877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4202sup1.cif
_cod_data_source_block           I
_cod_database_code               1550880
_cod_database_fobs_code          1550880
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              47368
_shelx_res_checksum              97873