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_2006070
_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 (C10 H8 N2)2](C2 F3 O2)2'
_chemical_formula_moiety         '2(C10 H8 N2) Hg1 2(C2 F3 O2)'
_chemical_formula_sum            'C24 H16 F6 Hg N4 O4'
_chemical_formula_weight         739.0
_chemical_name_systematic
;
bis(2,2'-bipyridyl)-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                98.6(10)
_cell_angle_beta                 87.7(9)
_cell_angle_gamma                67.2(7)
_cell_formula_units_Z            2
_cell_length_a                   16.54(2)
_cell_length_b                   11.06(1)
_cell_length_c                   7.59(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    288
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     1258(9)
_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  0.014
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2456
_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    5.95
_exptl_absorpt_correction_T_max  .657
_exptl_absorpt_correction_T_min  .425
_exptl_absorpt_correction_type   'integration (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_meas      1.979
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'acicular along c '
_exptl_crystal_F_000             708.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.78
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.267
_refine_ls_hydrogen_treatment    'noref (see text)'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1950
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         .018
_refine_ls_shift/esd_mean        .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F)+ 0.000623F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          1950
_reflns_number_total             2214
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            li1151.cif
_cod_data_source_block           DHG
_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 (8
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 (28
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)+ 0.000623F^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)+
0.000623F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1258.2(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C24 H16 F6 Hg1 N4 O4'
_cod_database_code               2006070