Reinvestigation of bis(trimethylsilyl)mercury
Pickett, Nigel L.; Just, Oliver; VanDerveer, Donald G.; Rees, Jr, William S.; Acta Crystallographica Section C 56 (2000) 412–413; doi:10.1107/S0108270199016339

data_2010787
_publ_section_title
;
Reinvestigation of bis(trimethylsilyl)mercury
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              412
_journal_page_last               413
_journal_paper_doi               10.1107/S0108270199016339
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Hg(C3 H9 Si)2]2'
_chemical_formula_moiety         '[Hg(C3 H9 Si)2]2'
_chemical_formula_structural     '[Hg(C3 H9 Si)2]2'
_chemical_formula_sum            'C12 H36 Hg2 Si4'
_chemical_formula_weight         693.94
_chemical_name_common            Bis(trimethylsilyl)mercury
_chemical_name_systematic        Bis(trimethylsilyl)mercury
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9958(10)
_cell_length_b                   17.5356(12)
_cell_length_c                   9.0327(6)
_cell_measurement_reflns_used    3392
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.32
_cell_volume                     2375.2(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .054
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5829
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        -.6
_diffrn_standards_number         112
_exptl_absorpt_coefficient_mu    13.102
_exptl_absorpt_correction_T_max  .348
_exptl_absorpt_correction_T_min  .125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          .272
_exptl_crystal_size_mid          .119
_exptl_crystal_size_min          .102
_refine_diff_density_max         2.142
_refine_diff_density_min         -1.016
_refine_ls_extinction_coef       .00033(6)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1995)'
_refine_ls_goodness_of_fit_ref   .985
_refine_ls_hydrogen_treatment
;
mixed (riding; one variable U~iso~ per methyl)
;
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1058
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0441P)^2^]
where P=(Fo^2^+2Fc^2^)/3.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .074
_reflns_number_gt                764
_reflns_number_total             1058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1496.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
Automatic conversion scripts had previously changed 
'_atom_site_refinement_flags' tag values 'd' into 'D' as recommended by 
'cif_core.dic' version 2.4.1. However, manual inspection revealed that the 
underlying problem was actually related to a wrong tag names inside the 
atom site loop. The following changes were performed to resolve the problem: 

* '_atom_site_refinement_flags' tag was changed to '_atom_site_calc_flag'
* '_atom_site_calc_flag' tag was changed to '_atom_site_site_symmetry_order'
* '_atom_site_disorder_group' tag was changed to 
  '_atom_site_refinement_flags_posn'

Antanas Vaitkus,
2015-02-19

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-C 2b 2ac'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               2010787