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_4116674
_publ_section_title
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 Mercurycyclopentadienyl Derivatives Are Not Always Fluxional
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_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            'C15 H27 Cl Hg Si'
_chemical_formula_weight         471.50
_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                92.01(12)
_cell_angle_beta                 95.91(11)
_cell_angle_gamma                98.50(11)
_cell_formula_units_Z            4
_cell_length_a                   8.940(10)
_cell_length_b                   14.023(20)
_cell_length_c                   14.042(22)
_cell_measurement_temperature    173(2)
_cell_volume                     1730(4)
_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    0.1113
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6077
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    9.107
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.965
_refine_diff_density_min         -3.239
_refine_diff_density_rms         0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.006
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_obs          0.0810
_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^)+(0.1465P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2311
_refine_ls_wR_factor_obs         0.1956
_reflns_number_observed          3978
_reflns_number_total             6077
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja972093z_2.cif
_cod_data_source_block           C15H27ClHgSi
_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^)+(0.1465P)^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^)+(0.1465P)^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_original_cell_volume        1729.5(41)
_cod_database_code               4116674