Crystal structure of bis(tetrabutylammonium) bis(1,2,3-trioxocyclopent-4-ene-4,5-dithiolato-S,S')mercury(II) — water (1:0.28), [N(C4H9)4]2[Hg(C5O3S2)2] · 0.28H2O
Xi-Man Zhang; Ping Li; Hai Wang; Hong-Yu Chen; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 230–; doi:

data_8103364
_publ_section_title
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 Crystal structure of bis(tetrabutylammonium)
 bis(1,2,3-trioxocyclopent-4-ene-4,5-dithiolato-S,S')mercury(II) --- water
 (1:0.28), [N(C4H9)4]2[Hg(C5O3S2)2] &#x00B7; 0.28H2O
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              230
_journal_volume                  227
_journal_year                    2012
_chemical_formula_moiety         'C10 Hg O6 S4, 2(C16 H36 N), 0.28(H2 O)'
_chemical_formula_sum            'C42 H72.56 Hg N2 O6.28 S4'
_chemical_formula_weight         1034.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.973(5)
_cell_angle_beta                 87.124(5)
_cell_angle_gamma                87.609(5)
_cell_formula_units_Z            2
_cell_length_a                   9.787(5)
_cell_length_b                   14.999(5)
_cell_length_c                   17.342(5)
_cell_measurement_reflns_used    6273
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.48
_cell_measurement_theta_min      2.49
_cell_volume                     2454.5(17)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2010)
;
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WINGX (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare,1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30232
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    3.349
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;CrysAlis PRO (Oxford Diffraction, 2010)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         10022
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                5963
_reflns_number_total             10022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3722.cff
_cod_data_source_block           100724b_xgm_12
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               8103364