A supramolecular twist to the structures of bis(polyfluorophenyl)mercurials
Deacon, Glen B.; Forsyth, Craig M.; Junk, Peter C.; Izgorodina, Ekaterina I.; Ness, Timothy J.; Meyer, Gerd; Pantenburg, Ingo; CrystEngComm 13 (2011) 88–; doi:10.1039/c0ce00258e

data_7205215
_publ_section_title
;
 A supramolecular twist to the structures of
 bis(polyfluorophenyl)mercurials
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              88
_journal_paper_doi               10.1039/c0ce00258e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C12 F8 Hg N2 O4'
_chemical_formula_sum            'C12 F8 Hg N2 O4'
_chemical_formula_weight         588.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.339(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7462(3)
_cell_length_b                   8.5095(2)
_cell_length_c                   13.1712(3)
_cell_measurement_reflns_used    2132
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      0.41
_cell_volume                     1377.71(6)
_computing_cell_refinement       'Denzo SMN (Otwinoski and Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS, 2004)'
_computing_data_reduction        'Denzo SMN (Otwinoski and Minor, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Enraf Nonius KAPPA CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12971
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.300
_exptl_absorpt_correction_T_max  0.3213
_exptl_absorpt_correction_T_min  0.1645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.962
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                2693
_reflns_number_total             3155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00258E.TXT
_cod_data_source_block           cf378ab
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7205215