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_7040324
_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         'C8 H8 Hg2 O4 S1'
_chemical_formula_sum            'C8 H8 Hg2 O4 S'
_chemical_formula_weight         601.40
_chemical_properties_physical    'highly Toxic'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2016-04-04 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.28(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1039(1)
_cell_length_b                   16.8784(1)
_cell_length_c                   6.6915(1)
_cell_measurement_reflns_used    6388
_cell_measurement_temperature    293
_cell_measurement_theta_max      21
_cell_measurement_theta_min      3
_cell_volume                     556.07(3)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.091
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6526
_diffrn_reflns_theta_full        21.410
_diffrn_reflns_theta_max         21.410
_diffrn_reflns_theta_min         2.666
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.180
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.034
_refine_diff_density_max         4.18
_refine_diff_density_min         -4.75
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0766
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         931
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.0001482
_refine_ls_shift/su_mean         0.0000050
_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: 
 2.70 1.46 1.96 0.361 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1087
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0854
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                1046
_reflns_number_total             1325
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.49
_oxford_diffrn_Wilson_scale      34.31
_oxford_refine_ls_r_factor_ref   0.0778
_oxford_refine_ls_scale          0.2710(18)
_oxford_reflns_number_all        1323
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c6dt02200f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040324--7040325.cif.
;
_cod_original_cell_volume        556.066(14)
_cod_original_sg_symbol_H-M      'P 21/m '
_cod_original_formula_sum        'C8 H8 Hg2 O4 S1'
_cod_database_code               7040324
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   2,X'S) H   (  23,X'S) H   (  22,X'S) H   (  21,X'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(3) TO S(4) 
U(IJ)'S  0.0, 0.010000 = S(4) TO C(5) 
U(IJ)'S  0.0, 0.010000 = S(2) TO C(3) 
U(IJ)'S  0.0, 0.010000 = S(2) TO C(4) 
U(IJ)'S  0.0, 0.010000 = S(1) TO C(1) 
U(IJ)'S  0.0, 0.010000 = S(1) TO C(2) 
END                                                                             
;