Halogen exchange and expulsion: ligand stabilized dihalogen silicon dications
Hensen, Karl; Mayr-Stein, Ralf; Stumpf, Thorsten; Pickel, Peter; Bolte, Michael; Fleischer, Holger; Journal of the Chemical Society, Dalton Transactions  (2000) 473–; doi:10.1039/a908134h

data_7009022
_publ_section_title
;
 Halogen exchange and expulsion: ligand stabilized dihalogen silicon
 dications
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              473
_journal_paper_doi               10.1039/a908134h
_journal_year                    2000
_chemical_formula_sum            'C19 H27 Cl13 N8 Si'
_chemical_formula_weight         856.43
_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                91.70
_cell_angle_beta                 95.32
_cell_angle_gamma                100.31
_cell_formula_units_Z            2
_cell_length_a                   9.5680(10)
_cell_length_b                   12.3330(10)
_cell_length_c                   15.5070(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1790.6(3)
_computing_cell_refinement       Siemens-XSCANS
_computing_data_collection       Siemens-XSCANS
_computing_data_reduction        Siemens-XSCANS
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q-2\q-mode
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5942
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.271
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_obs          0.0460
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+5.2835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1109
_refine_ls_wR_factor_obs         0.1020
_reflns_number_observed          4499
_reflns_number_total             5568
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908134h.txt
_cod_data_source_block           (1)_nmi5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+5.2835P] 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^)+(0.0351P)^2^+5.2835P] 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_database_code               7009022