The First Unsymmetrically Substituted Ring-Tilted Silicon-Bridged [1]Ferrocenophane
Foucher, D. A.; Lough, A. J.; Manners, I.; Rasburn, J.; Vancso, J. G.; Acta Crystallographica Section C 51 (1995) 580–582; doi:10.1107/S010827019401190X

data_2003339
_publ_section_title
;
 The First Unsymmetrically Substituted Ring-Tilted Silicon-Bridged
 [1]Ferrocenophane
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              580
_journal_page_last               582
_journal_paper_doi               10.1107/S010827019401190X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H16 Fe Si'
_chemical_formula_weight         304.2
_chemical_name_systematic
;
 (1,1'-Ferrocenediyl)methylphenylsilane
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.205(2)
_cell_length_b                   7.282(2)
_cell_length_c                   11.022(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.2
_cell_measurement_theta_min      12.4
_cell_volume                     1436.1(5)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD-4 Software (Siemens, 1993)'
_computing_molecular_graphics    'SHELXTL/PC XP (Sheldrick, 1990)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL/PC XLS (Sheldrick, 1990)'
_computing_structure_solution    'SHELXTL/PC XS (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.9202
_exptl_absorpt_correction_T_min  0.2761
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.50
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_refine_diff_density_min         -0.34
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_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         0.00
_refine_ls_shift/esd_mean        0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0501
_refine_ls_wR_factor_obs         0.0468
_reflns_number_observed          1968
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1039.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_bond_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (84
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0002F^2^]'
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^(F) +
0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1436.2(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003339