Synthesis, Characterization, Electrochemistry, and Computational Studies of Ferrocenyl-Substituted Siloles
Lehrich, Steve W.; Hildebrandt, Alexander; Rüffer, Tobias; Korb, Marcus; Low, Paul J.; Lang, Heinrich; Organometallics 33 (2014) 4836–; doi:10.1021/om500072q

data_4082903
_publ_section_title
;
 Synthesis, Characterization, Electrochemistry, and Computational
 Studies of Ferrocenyl-Substituted Siloles
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4836
_journal_paper_doi               10.1021/om500072q
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C48 H38 Fe2 Si, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H42 Cl4 Fe2 Si'
_chemical_formula_weight         924.42
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           ShelXL-97
_cell_angle_alpha                90
_cell_angle_beta                 99.078(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1115(4)
_cell_length_b                   10.8183(4)
_cell_length_c                   14.8040(4)
_cell_measurement_reflns_used    3629
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.0230
_cell_measurement_theta_min      3.7360
_cell_volume                     2073.56(12)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8460
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.942
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  5
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.249
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+6.3735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3173
_reflns_number_total             3644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500072q_si_001.cif
_cod_data_source_block           Steve013
_cod_database_code               4082903
_shelxl_version_number           2013-4
_shelx_res_checksum              50365
_shelx_hkl_checksum              35011