The Mercury(II) Trifluoroacetate‒Bipyridyl System
Halfpenny, J.; Small, R. W. H.; Acta Crystallographica Section C 53 (1997) 438–443; doi:10.1107/S0108270196012772

data_2006069
_publ_section_title
;
 The Mercury(II) Trifluoroacetate--Bipyridyl System
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              438
_journal_page_last               443
_journal_paper_doi               10.1107/S0108270196012772
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
;
 [Hg (C2 F3 O2) (C10 H8 N2)2][Hg (C2 F3 O2)3 (C10 H8 N2)]
;
_chemical_formula_moiety
;
 [2(C10 H8 N2) Hg (C2 F3 O2)] [(C10 H8 N2) Hg 3(C2 F3 O2)]
;
_chemical_formula_sum            'C38 H24 F12 Hg2 N6 O8'
_chemical_formula_weight         1321.8
_chemical_name_systematic
;
tris(2,2'-bipyridyl)-bis(trifluoroacetato_mercury(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'
_cell_angle_alpha                86.46(9)
_cell_angle_beta                 90.18(9)
_cell_angle_gamma                80.29(8)
_cell_formula_units_Z            2
_cell_length_a                   12.78(1)
_cell_length_b                   16.06(2)
_cell_length_c                   10.58(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    288
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     2136(4)
_computing_data_collection       'Stoe STADI-2'
_computing_data_reduction        'DATR (Small, 1977)'
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_structure_refinement  SHELX76
_computing_structure_solution    'SHELX76, Patterson'
_diffrn_ambient_temperature      288
_diffrn_measurement_device       'Stoe STADI-2 diffractometer'
_diffrn_measurement_method
;
  variable \w scan, 2\q' fixed
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus Xray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4013
_diffrn_reflns_reduction_process SHELX76
_diffrn_reflns_theta_max         20.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        'maximum 5%, corrected by interpolation'
_diffrn_standards_interval_count 20
_diffrn_standards_number         '1 standard reflection per layer'
_exptl_absorpt_coefficient_mu    7.00
_exptl_absorpt_correction_T_max  .516
_exptl_absorpt_correction_T_min  .364
_exptl_absorpt_correction_type   'integration (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_meas      2.099
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'triclinic prism'
_exptl_crystal_F_000             1252.0
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.227
_refine_ls_hydrogen_treatment    'noref (see text)'
_refine_ls_matrix_type           ' two blocks, full matrix'
_refine_ls_number_parameters     ' 336 (2 blocks) '
_refine_ls_number_reflns         2902
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.018
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.000444F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          2902
_reflns_number_total             3796
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            li1151.cif
_cod_data_source_block           GHG
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F)+0.000444F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(F)+0.000444F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2136.1(16)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' C38 H24 F12 Hg2 N6 O8'
_cod_database_code               2006069