Crystal structure of <i>cyclo</i>-tris(μ-3,4,5,6-tetrafluoro-<i>o</i>-phenylene-κ^2^<i>C</i>^1^:<i>C</i>^2^)trimercury‒tetracyanoethylene (1/1)
Castañeda, Raúl; Timofeeva, Tatiana V.; Khrustalev, Victor N.; Acta Crystallographica Section E 71 (2015) 1375–1378; doi:10.1107/S2056989015019350

data_2241222
_publ_section_title
;
 Crystal structure of
 <i>cyclo</i>-tris(\m-3,4,5,6-tetrafluoro-<i>o</i>-phenylene-\k^2^<i>C</i>^1^:<i>C</i>^2^)trimercury--tetracyanoethylene
 (1/1)
;
_journal_coeditor_code           RU2064
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1375
_journal_page_last               1378
_journal_paper_doi               10.1107/S2056989015019350
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Hg3 (C6 F4)3], C6 N4'
_chemical_formula_moiety         'C18 F12 Hg3, C6 N4'
_chemical_formula_sum            'C24 F12 Hg3 N4'
_chemical_formula_weight         1174.05
_chemical_name_systematic
'<i>cyclo</i>-Tris(\m-3,4,5,6-tetrafluoro-<i>o</i>-phenylene-\k^2^<i>C</i>^1^:<i>C</i>^2^)trimercury--tetracyanoethylene (1/1)'
_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_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90.5750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5658(11)
_cell_length_b                   13.8297(15)
_cell_length_c                   16.7166(18)
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.72
_cell_measurement_theta_min      4.37
_cell_volume                     2442.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_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  0.0359
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         4.374
_exptl_absorpt_coefficient_mu    18.927
_exptl_absorpt_correction_T_max  0.250
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    3.193
_exptl_crystal_description       prism
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.704
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0191P)^2^+19.1P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                3404
_reflns_number_total             3560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ru2064sup1.cif
_cod_data_source_block           I
_cod_database_code               2241222
_shelx_estimated_absorpt_t_min   0.164
_shelx_estimated_absorpt_t_max   0.253
_shelx_hkl_checksum              9783
_shelx_res_checksum              73483
_shelxl_version_number           2014/6
_cod_database_fobs_code 2241222