5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine–1,2,3,5-tetrafluoro-4,6-diiodobenzene (1/2)
Bosch, Eric; Bowling, Nathan P.; IUCrData 7 (2022) x220380–; doi:10.1107/S2414314622003807

data_1566790
_publ_section_title
;
 5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine--1,2,3,5-tetrafluoro-4,6-diiodobenzene
 (1/2)
;
_journal_coeditor_code           HB4404
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x220380
_journal_paper_doi               10.1107/S2414314622003807
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C14 H13 N3, 2C6 F4 I2'
_chemical_formula_moiety         'C14 H13 N3, 2(C6 F4 I2)'
_chemical_formula_sum            'C26 H13 F8 I4 N3'
_chemical_formula_weight         1026.99
_chemical_name_systematic
;
5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine
bis(1,2,3,5-tetrafluoro-4,6-diiodobenzene)
;
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                91.9890(10)
_cell_angle_beta                 96.9240(10)
_cell_angle_gamma                102.9960(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1574(5)
_cell_length_b                   12.0339(6)
_cell_length_c                   14.0667(7)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.30
_cell_volume                     1496.35(13)
_computing_cell_refinement
;
SMART (Bruker, 2014)
;
_computing_data_collection
;
SMART (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
X-SEED (Barbour, 2020)
;
_computing_publication_material
;
X-SEED (Barbour, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXI CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19410
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.200
_exptl_absorpt_coefficient_mu    4.237
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_description       'irregular cut block'
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.197
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0204P)^2^+0.5553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0463
_reflns_number_gt                6107
_reflns_number_total             6594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4404sup1.cif
_cod_data_source_block           I
_cod_database_code               1566790
_shelx_hkl_checksum              94874
_shelx_res_checksum              90039
_cod_database_fobs_code 1566790