Hexanuclear Mercury-Silver Complexes. Novel Coordination for Bridging Mesityl and Triflate Groups
M. Laguna; M. D. Villacampa; M. Contel; J. Garrido; Inorganic Chemistry 37 (1998) 133–135; doi:10.1021/ic970699i

data_4322593
_publ_section_title
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 Hexanuclear Mercury-Silver Complexes. Novel Coordination for Bridging
 Mesityl and Triflate Groups
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              133
_journal_page_last               135
_journal_paper_doi               10.1021/ic970699i
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C41 H46 Ag4 Cl2 F12 Hg2 O12 S4'
_chemical_formula_weight         1990.58
_chemical_name_common            Lola3
_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                102.78(2)
_cell_angle_beta                 101.380(10)
_cell_angle_gamma                92.38(2)
_cell_formula_units_Z            2
_cell_length_a                   11.540(2)
_cell_length_b                   12.299(3)
_cell_length_c                   20.885(5)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12.5
_cell_volume                     2822.7(11)
_computing_cell_refinement       Dif4
_computing_data_collection       Dif4
_computing_data_reduction        Redu4
_computing_molecular_graphics    'Siemens xp'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens Stoe AED-2'
_diffrn_measurement_method       Omega/Theta
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8814
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.116
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         8293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_obs          0.0418
_refine_ls_shift/esd_max         -0.304
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0877
_refine_ls_wR_factor_obs         0.0727
_reflns_number_observed          5446
_reflns_number_total             8298
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970699i.cif
_cod_data_source_block           lola3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.0000P] 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^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322593