Intramolecular Hgπ interactions of d-character with non-bridging atoms in mercury-aryl complexes.
Lannes, A.; Manceau, A.; Rovezzi, M.; Glatzel, P.; Joly, Y.; Gautier-Luneau, I; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14035–14038; doi:10.1039/c6dt02200f

data_7040325
_publ_section_title
;
 Intramolecular Hg\p interactions of d-character with non-bridging atoms
 in mercury-aryl complexes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14035
_journal_page_last               14038
_journal_paper_doi               10.1039/c6dt02200f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C12 H10 Hg2 O4 S2'
_chemical_formula_sum            'C12 H10 Hg2 O4 S2'
_chemical_formula_weight         683.50
_chemical_properties_physical    'Highly Toxic'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2016-04-04 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1729(1)
_cell_length_b                   5.2175(1)
_cell_length_c                   17.3973(1)
_cell_measurement_reflns_used    9381
_cell_measurement_temperature    293
_cell_measurement_theta_max      21
_cell_measurement_theta_min      2
_cell_volume                     731.25(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9384
_diffrn_reflns_theta_full        21.186
_diffrn_reflns_theta_max         21.42
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.625
_exptl_absorpt_correction_T_max  0.22
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.379
_exptl_crystal_size_min          0.072
_refine_diff_density_max         2.96
_refine_diff_density_min         -3.85
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0349
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1127
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.0003473
_refine_ls_shift/su_mean         0.0000123
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.88 1.35 1.14 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1216
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0870
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                1249
_reflns_number_total             1661
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.23
_oxford_diffrn_Wilson_scale      16.75
_oxford_refine_ls_r_factor_ref   0.0718
_oxford_refine_ls_scale          0.2622(16)
_oxford_reflns_number_all        1660
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_cod_data_source_file            c6dt02200f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7040324--7040325.cif.'
_cod_original_cell_volume        731.24(2)
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_database_code               7040325
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
U(IJ)'S  0.0, 0.010000 = C(2) TO C(3) 
END                                                                             
;