Crystal structure of tetrabutylammonium bromide–1,2-diiodo-3,4,5,6-tetrafluorobenzene–dichloromethane (2/2/1)
Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L.; Acta Crystallographica Section E 71 (2015) o286–o287; doi:10.1107/S2056989015006593

data_2240557
_publ_section_title
;
 Crystal structure of tetrabutylammonium
 bromide--1,2-diiodo-3,4,5,6-tetrafluorobenzene--dichloromethane (2/2/1)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o286
_journal_page_last               o287
_journal_paper_doi               10.1107/S2056989015006593
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2C16 H36 N +, 2Br -, 2C6 F4 I2, C1 H2 Cl2'
_chemical_formula_moiety         '2C16 H36 N +, 2Br -, 2C6 F4 I2, C1 H2 Cl2'
_chemical_formula_sum            'C45 H74 Br2 Cl2 F8 I4 N2'
_chemical_formula_weight         1533.38
_chemical_name_common
;
Tetrabutylammonium bromide--\
1,2-diiodo-3,4,5,6-tetrafluorobenzene--dichloromethane (2/2/1)
;
_chemical_name_systematic
'Tetrabutylammonium bromide--1,2-diiodo-3,4,5,6-tetrafluorobenzene--dichloromethane (2/2/1)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                66.6680(10)
_cell_angle_beta                 84.6540(10)
_cell_angle_gamma                80.8420(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1654(3)
_cell_length_b                   15.0483(3)
_cell_length_c                   16.2559(4)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.75
_cell_volume                     2917.90(12)
_computing_cell_refinement
;
APEX2 and SAINT Bruker (2005)
;
_computing_data_collection
;
APEX2, Bruker (2005)
;
_computing_data_reduction
;
SAINT and XPREP Bruker (2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS03 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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  0.0223
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42707
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         2.044
_exptl_absorpt_coefficient_mu    3.653
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.985
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         14456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+2.2414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                12211
_reflns_number_total             14456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gw2150sup1.cf
_cod_data_source_block           I
_cod_database_code               2240557
_cod_database_fobs_code          2240557
_shelx_estimated_absorpt_t_min   0.474
_shelx_estimated_absorpt_t_max   0.668
_shelx_hkl_checksum              74848
_shelx_res_checksum              99442
_shelxl_version_number           .2013