1,1,3,3,14,14,16,16,18,18,29,29-Dodecamethyl-3,14,18,29-tetrasila-1,16-distanna[5.5]ferrocenophane
Olivier Gausset; Guylaine Delpon-Lacaze; Markus Schürmann; Klaus Jurkschat; Acta Crystallographica Section C 54 (1998) 1425–1427; doi:10.1107/S0108270198006088

data_2007722
_publ_section_title
1,1,3,3,14,14,16,16,18,18,29,29-Dodecamethyl-3,14,18,29-tetrasila-1,16-distanna[5.5]ferrocenophane
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1425
_journal_page_last               1427
_journal_paper_doi               10.1107/S0108270198006088
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Fe2 Sn2 (C9 H15 Si1)4]'
_chemical_formula_moiety         'C36 H60 Fe2 Si4 Sn2'
_chemical_formula_sum            'C36 H60 Fe2 Si4 Sn2'
_chemical_formula_weight         954.28
_chemical_name_systematic
;
1,1,3,3,14,14,16,16,18,18,29,29-Dodecamethyl-1,16-distanna-3,14,18,29-
tetrasila(5,5)ferrocenophane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 118.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.180(2)
_cell_length_b                   13.555(3)
_cell_length_c                   13.267(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      14.56
_cell_measurement_theta_min      12.28
_cell_volume                     2088.3(8)
_computing_cell_refinement       'Nonius MACH3 Argus software'
_computing_data_collection       'Nonius MACH3 Argus software'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL93 '
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200.0(10)
_diffrn_measurement_device       'Nonius Mach3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5857
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(CORINC; Dr\"ager & Gattow, 1971)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_obs          0.022
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0195P)^2^+0.8546P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.054
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3961
_reflns_number_total             4786
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fg1430.cif
_cod_data_source_block           fg1430
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

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^)+(0.0195P)^2^+0.8546P] 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^)+(0.0195P)^2^+0.8546P] 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        2088.3(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007722