Mercurycyclopentadienyl Derivatives Are Not Always Fluxional
Peter B. Hitchcock; Julian M. Keates; Gerard A. Lawless; Journal of the American Chemical Society 120 (1998) 599–600; doi:10.1021/ja972093z

data_4116673
_publ_section_title
;
 Mercurycyclopentadienyl Derivatives Are Not Always Fluxional
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              599
_journal_page_last               600
_journal_paper_doi               10.1021/ja972093z
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C30 H54 Hg Si2'
_chemical_formula_weight         671.50
_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                80.72(4)
_cell_angle_beta                 76.59(3)
_cell_angle_gamma                76.23(5)
_cell_formula_units_Z            1
_cell_length_a                   8.744(4)
_cell_length_b                   8.769(6)
_cell_length_c                   11.136(4)
_cell_measurement_temperature    173(2)
_cell_volume                     801.6(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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    0.0382
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2827
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    4.890
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.853
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_restrained_S_obs      1.018
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_obs          0.0218
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0554
_refine_ls_wR_factor_obs         0.0554
_reflns_number_observed          2827
_reflns_number_total             2827
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja972093z_1.cif
_cod_data_source_block           C30H54HgSi2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0343P)^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^)+(0.0343P)^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 
;
_cod_database_code               4116673