Preferential Coordination of Mercury(II) to Oxygen over Sulfur Atoms in a Tropone-Attached Dithiocrown Ether
Kubo, K.; Mori, A.; Kato, N.; Takeshita, H.; Acta Crystallographica Section C 52 (1996) 1656–1658; doi:10.1107/S0108270196002077

data_2005188
_publ_section_title
;
 Preferential Coordination of Mercury(II) to Oxygen over Sulfur Atoms
 in a Tropone-Attached Dithiocrown Ether
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1656
_journal_page_last               1658
_journal_paper_doi               10.1107/S0108270196002077
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C17 H24 O5 S2, [Hg Cl2]'
_chemical_formula_moiety         'C17 H24 O5 S2, Hg Cl2'
_chemical_formula_sum            'C17 H24 Cl2 Hg O5 S2'
_chemical_formula_weight         644.00
_chemical_melting_point          481
_chemical_name_systematic
;
 5,8,11,14-tetraoxa-2,17-dithiabicyclo[16.4.1]tricosa-
1(22),18,20-trien-23-one HgCl~2~ complex
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.84(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.749(4)
_cell_length_b                   8.025(2)
_cell_length_c                   15.115(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      42
_cell_measurement_theta_min      22
_cell_volume                     2262.4(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1995)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius FR590'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_sigmaI/netI    0.1059
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_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8566
_diffrn_reflns_theta_max         70.05
_diffrn_reflns_theta_min         4.74
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.316
_exptl_absorpt_correction_T_max  0.129
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_description       sphere
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_refine_diff_density_max         2.441
_refine_diff_density_min         -2.519
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_parameters     244
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_obs          0.0635
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0768P)^2^+3.0658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1909
_refine_ls_wR_factor_obs         0.1600
_reflns_number_observed          3162
_reflns_number_total             4290
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ta1067.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Sphere' changed to 'sphere'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0768P)^2^+3.0658P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0768P)^2^+3.0658P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     ' -P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005188