Bis(4-benzyl-1,7-diphenyl-2,4,6-triazahepta-2,5-diene-κ^2^<i>N</i>^2^,<i>N</i>^6^)mercury(II) Tetrakis(trifluoroacetato)mercury(II) Dichloromethane Solvate
Breuer, S. W.; Small, R. W. H.; Acta Crystallographica Section C 51 (1995) 1784–1788; doi:10.1107/S010827019500477X

data_2003923
_publ_section_title
;Bis(4-benzyl-1,7-diphenyl-2,4,6-triazahepta-2,5-diene-\k^2^<i>N</i>^2^,<i>N</i>^6^)mercury(II)
 Tetrakis(trifluoroacetato)mercury(II) Dichloromethane Solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1784
_journal_page_last               1788
_journal_paper_doi               10.1107/S010827019500477X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety
'2(C23 H23 N3) Hg 2+, 4(C2 F3 O2) Hg 2-, 0.7(C H2 Cl2)'
_chemical_formula_sum            'C54.7 H47.4 Cl1.4 F12 Hg2 N6 O8'
_chemical_formula_weight         1595.7
_chemical_name_systematic
;bis(4-benzyl-1,7-diphenyl-2,4,6-triazahepta-2,5-diene-\k^2^N^2^N^6^)mercury(II)
tetrakis(trifluoroacetato)mercury(II)
 dichloromethane solvate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 119.23(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   15.120(10)
_cell_length_b                   10.720(10)
_cell_length_c                   21.58(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    288
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     3052(5)
_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 (Sheldrick, 1976)'
_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     .7107
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -012
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2910
_diffrn_reflns_reduction_process SHELX76
_diffrn_reflns_theta_max         21.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        ' max 5%, corrected by interpolation'
_diffrn_standards_interval_count 20
_diffrn_standards_number         '1 standard reflection per layer'
_exptl_absorpt_coefficient_mu    4.96
_exptl_absorpt_correction_T_max  .531
_exptl_absorpt_correction_T_min  .438
_exptl_absorpt_correction_type
'point by point integration  (SHELX76, Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_description       prism
_exptl_crystal_F_000             1547
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .16
_refine_diff_density_max         .62
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.676
_refine_ls_hydrogen_treatment
'H atoms not located, effect too weak with Hg present'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     '384 (two blocks)'
_refine_ls_number_reflns         1986
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         .035
_refine_ls_shift/esd_mean        .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+ 0.000369F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .045
_reflns_number_observed          1986
_reflns_number_total             2829
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            li1135.cif
_cod_data_source_block           amg
_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 (12 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 ' 1/[\s^2^(F)+ 0.000369F^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)+
0.000369F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3053.9(10)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2003923