Crystal structure of tetraethylammonium chloride 3,4,5,6-tetrafluoro-1,2-diiodobenzene
Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L.; Acta Crystallographica Section E 71 (2015) o319–o320; doi:10.1107/S205698901500732X

data_2240593
_publ_section_title
;
 Crystal structure of tetraethylammonium chloride
 3,4,5,6-tetrafluoro-1,2-diiodobenzene
;
_journal_coeditor_code           GW2151
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o319
_journal_page_last               o320
_journal_paper_doi               10.1107/S205698901500732X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C8 H20 N +, Cl -, 2C6 F4 I2'
_chemical_formula_moiety         'C8 H20 N +, Cl -, 2(C6 F4 I2)'
_chemical_formula_sum            'C20 H20 Cl F8 I4 N'
_chemical_formula_weight         969.42
_chemical_name_systematic
;
3,4,5,6-Tetrafluoro-1,2-diiodobenzene--tetraethyl ammonium chloride (2/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.803(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8930(6)
_cell_length_b                   16.8088(13)
_cell_length_c                   20.9962(16)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.42
_cell_volume                     2759.8(4)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19329
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         2.423
_exptl_absorpt_coefficient_mu    4.677
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.312
_refine_diff_density_min         -1.745
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+4.1460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                3260
_reflns_number_total             3445
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2151sup1.cif
_cod_data_source_block           I
_cod_database_code               2240593
_cod_database_fobs_code          2240593
_shelx_estimated_absorpt_t_min   0.413
_shelx_estimated_absorpt_t_max   0.706
_shelx_hkl_checksum              35018
_shelx_res_checksum              7820
_shelxl_version_number           .2013