(μ~2~-2-Methoxyethanol-κ^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^3^)(2-methoxyethanol-κ<i>O</i>^1^)tris(μ~2~-3,4,5,6-tetrafluoro-<i>o</i>-phenylene-κ^2^<i>C</i>^1^:<i>C</i>^2^)trimercury(II)
Castañeda, Raúl; Draguta, Sergiu; Yakovenko, Andrey; Fonari, Marina; Timofeeva, Tatiana; Acta Crystallographica Section E 70 (2014) m164–m165; doi:10.1107/S1600536814006898

data_2239303
_publ_section_title
;
 (\m~2~-2-Methoxyethanol-\k^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^3^)(2-methoxyethanol-\k<i>O</i>^1^)tris(\m~2~-3,4,5,6-tetrafluoro-<i>o</i>-phenylene-\k^2^<i>C</i>^1^:<i>C</i>^2^)trimercury(II)
;
_journal_coeditor_code           CV5445
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m164
_journal_page_last               m165
_journal_paper_doi               10.1107/S1600536814006898
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Hg3 (C6 F4)3 (C3 H8 O2)2]'
_chemical_formula_moiety         'C24 H16 F12 Hg3 O4'
_chemical_formula_sum            'C24 H16 F12 Hg3 O4'
_chemical_formula_weight         1198.14
_chemical_name_systematic
(\m~2~-2-Methoxyethanol-\k^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^3^)(2-methoxyethanol-\k<i>O</i>^1^)tris(\m~2~-3,4,5,6-tetrafluoro-<i>o</i>-phenylene-\k<i>C</i>)trimercury(II)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.450(5)
_cell_angle_beta                 110.411(5)
_cell_angle_gamma                92.795(5)
_cell_formula_units_Z            2
_cell_length_a                   10.170(4)
_cell_length_b                   12.623(5)
_cell_length_c                   12.962(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1396.3(10)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1631
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16463
_diffrn_reflns_theta_full        30.68
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    16.563
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.9788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.698
_refine_diff_density_min         -2.933
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         8430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                4880
_reflns_number_total             8430
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5445sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1396.3(9)
_cod_database_code               2239303
_cod_database_fobs_code          2239303