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_2006068
_publ_section_title
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 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)][Hg (C2 F3 O2)4]0.5'
_chemical_formula_moiety
'0.5[Hg (C2 F3 O2)4]-[Hg (C2 F3 O2) (C10 H8 N2)]'
_chemical_formula_sum            'C16 H8 F9 Hg1.5 N2 O6'
_chemical_formula_weight         796.1
_chemical_name_systematic
;
(2,2'-bipyridyl)-sesqui(trifluoroacetato-mercury(II))
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_alpha                100.42(10)
_cell_angle_beta                 110.81(10)
_cell_angle_gamma                103.55(10)
_cell_formula_units_Z            2
_cell_length_a                   11.72(1)
_cell_length_b                   9.57(1)
_cell_length_c                   10.69(1)
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_cell_measurement_temperature    288
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     1043(2)
_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'
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_diffrn_measurement_device       'Stoe STADI-2 diffractometer'
_diffrn_measurement_method
;
variable \w scan, 2\q' fixed
;
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2135
_diffrn_reflns_reduction_process SHELX76
_diffrn_reflns_theta_max         21.0
_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    10.73
_exptl_absorpt_correction_T_max  0.4575
_exptl_absorpt_correction_T_min  0.2365
_exptl_absorpt_correction_type   'integration (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_density_meas      2.567
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'acicular along a'
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_exptl_crystal_size_min          0.084
_refine_diff_density_max         1.21
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_refine_ls_extinction_method     none
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_refine_ls_shift/esd_mean        0.000
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_refine_ls_weighting_details     w=1/[\s^2^(F)+0.000381F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1661
_reflns_number_total             1987
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            li1151.cif
_cod_data_source_block           AHG
_cod_depositor_comments
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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 (11 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)+0.000381F^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)+0.000381F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1042.6(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2006068