Complexation of DMF and DMSO by a Monodentate Organomercurial Lewis Acid
Tschinkl, Martin; Schier, Annette; Riede, Jürgen; Gabbaï, François P.; Organometallics 18 (1999) 2040–; doi:10.1021/om990081b

data_4077764
_publ_section_title
;
 Complexation of DMF and DMSO by a Monodentate Organomercurial Lewis Acid
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2040
_journal_paper_doi               10.1021/om990081b
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C7.5 H3.5 Cl F5 Hg N0.5 O0.5'
_chemical_formula_weight         439.65
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                101.37(1)
_cell_angle_beta                 95.97(1)
_cell_angle_gamma                92.78(1)
_cell_formula_units_Z            8
_cell_length_a                   10.445(1)
_cell_length_b                   12.962(3)
_cell_length_c                   15.404(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    176(2)
_cell_volume                     2028.4(6)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        CADSHEL
_computing_molecular_graphics    SIEMENS-XTL-PLUS
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      176(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7891
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         3.16
_diffrn_standards_interval_time  '3600 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.480
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    2.879
_exptl_crystal_F_000             1584
_refine_diff_density_max         1.375
_refine_diff_density_min         -2.364
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.986
_refine_ls_goodness_of_fit_obs   1.035
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.035
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_obs          0.0356
_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^)+(0.0624P)^2^+4.4107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1014
_refine_ls_wR_factor_obs         0.0874
_reflns_number_observed          6030
_reflns_number_total             7891
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om990081b.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+4.4107P] 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^)+(0.0624P)^2^+4.4107P] 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_H-M      P(-1)
_cod_original_formula_sum        'C7.50 H3.50 Cl F5 Hg N0.50 O0.50'
_cod_database_code               4077764