(<i>O</i>-Ethyl dithiocarbonato-κ<i>S</i>)phenylmercury, [Hg(C~3~H~5~OS~2~)(C~6~H~5~)]
Tiekink, Edward R.T.; Acta Crystallographica Section C 50 (1994) 861–862; doi:10.1107/S0108270194000259

data_2009757
_publ_contact_author
;
    Dr ERT Tiekink
    Department of Chemistry
    The University of Adelaide
    Adelaide, S.A. 5005
    Australia
;
_publ_section_title
;
 (<i>O</i>-Ethyl dithiocarbonato-\k<i>S</i>)phenylmercury,
 [Hg(C~3~H~5~OS~2~)(C~6~H~5~)]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              861
_journal_page_last               862
_journal_paper_doi               10.1107/S0108270194000259
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H10 Hg O2 S'
_chemical_formula_weight         398.9
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.140(10)
_cell_length_b                   27.092(3)
_cell_length_c                   7.179(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      43.8
_cell_measurement_theta_min      37.2
_cell_volume                     2167(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      295
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.097
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2984
_diffrn_reflns_reduction_process 'teXsan: PROCESS'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -3.57
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_correction_T_max  1.022
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472.00
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.48
_refine_diff_density_max         -1.42110
_refine_diff_density_min         1.03570
_refine_ls_extinction_coef       0.44425
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_all   4.81
_refine_ls_goodness_of_fit_obs   1.860
_refine_ls_hydrogen_treatment
'H in calc. positions, U(H) based on U~eq~ of C atom to which it is bonded'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.215
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         0.0410
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.178
_refine_ls_wR_factor_obs         0.0470
_reflns_number_observed          1250
_reflns_number_total             2984
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            as1099.cif
_cod_data_source_block           PhHgexa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 23 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2166(2)
_cod_original_sg_symbol_H-M      'P b c a    '
_cod_original_formula_sum        '[Hg (C3 H5 O2 S1) (C6 H5)]'
_cod_database_code               2009757