1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1)
Hajjar, Christelle; Ovens, Jeffrey S.; Bryce, David L.; IUCrData 6 (2021) x211044–; doi:10.1107/S2414314621010440

data_1564915
_publ_section_title
;
 1,3,5-Trifluoro-2,4,6-triiodobenzene--piperazine (2/1)
;
_journal_coeditor_code           BV4042
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x211044
_journal_paper_doi               10.1107/S2414314621010440
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C4 H10 N2, 2C6 F3 I3'
_chemical_formula_moiety         'C4 H10 N2, 2(C6 F3 I3)'
_chemical_formula_sum            'C16 H10 F6 I6 N2'
_chemical_formula_weight         1105.66
_chemical_name_systematic
;
1,3,5-Trifluoro-2,4,6-triiodobenzene--piperazine (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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                67.4330(10)
_cell_angle_beta                 72.8870(10)
_cell_angle_gamma                63.0620(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6450(5)
_cell_length_b                   9.1660(5)
_cell_length_c                   9.3403(5)
_cell_measurement_reflns_used    6804
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      30.67
_cell_measurement_theta_min      2.39
_cell_volume                     602.75(6)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX3 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b) and
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      203(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       '\w and \phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13748
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.821
_diffrn_reflns_theta_min         2.387
_exptl_absorpt_coefficient_mu    7.784
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Krause et al., 2015\\bbr00)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.046
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.644
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3761
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0176P)^2^+0.1043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                3193
_reflns_number_total             3761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4042sup1.cif
_cod_data_source_block           I
_cod_database_code               1564915
_shelx_hkl_checksum              26619
_shelx_res_checksum              48743
_cod_database_fobs_code 1564915