A 1:1 flavone cocrystal with cyclic trimeric perfluoro-<i>o</i>-phenyl-enemercury.
Novikov, Egor M.; Castañeda, Raúl; Fonari, Marina S.; Timofeeva, Tatiana V.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 717–720; doi:10.1107/S2056989024005346

data_2023160
_publ_section_title
;
 A 1:1 flavone cocrystal with cyclic trimeric
 perfluoro-<i>o</i>-phenyl-enemercury.
;
_journal_coeditor_code           DJ2077
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              717
_journal_page_last               720
_journal_paper_doi               10.1107/S2056989024005346
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Hg3 (C6 F4)3 (C15 H10 O2)]'
_chemical_formula_moiety         'C18 F12 Hg3, C15 H10 O2'
_chemical_formula_sum            'C33 H10 F12 Hg3 O2'
_chemical_formula_weight         1268.18
_chemical_name_systematic
Tris(\m~2~-perfluoro-<i>o</i>-phenylene)(\m~2~-3-phenyl-4<i>H</i>-chromen-4-one)-<i>triangulo</i>-trimercury
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.360(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4181(8)
_cell_length_b                   13.8092(8)
_cell_length_c                   17.6498(11)
_cell_measurement_reflns_used    9132
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.677
_cell_measurement_theta_min      2.208
_cell_volume                     3021.5(3)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2020)
;
_computing_data_collection
;
APEX2 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38196
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.874
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           42.0
_diffrn_source_power             1.554
_diffrn_source_voltage           37.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.313
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.3716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.642
_refine_diff_density_min         -1.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+1.6597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                5069
_reflns_number_total             5894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2077.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023160.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2023160
_shelx_estimated_absorpt_t_min   0.150
_shelx_estimated_absorpt_t_max   0.310
_shelx_hkl_checksum              45676
_shelx_res_checksum              62735