From Ferrocenecarbonitriles to Ferrocenylimines: Synthesis, Structure, and Reaction Chemistry
Strehler, Frank; Hildebrandt, Alexander; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Organometallics 33 (2014) 4279–; doi:10.1021/om500597c

data_4084196
_publ_section_title
;
 From Ferrocenecarbonitriles to Ferrocenylimines: Synthesis, Structure,
 and Reaction Chemistry
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4279
_journal_paper_doi               10.1021/om500597c
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C15 H18 Fe O'
_chemical_formula_sum            'C15 H18 Fe O'
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_chemical_name_systematic
;
 ?
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_space_group_crystal_system      monoclinic
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_alpha                90
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_cell_length_c                   13.4775(5)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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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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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_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110.00(10)
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4945
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.026
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.752
_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            orange
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.327
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_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0327P)^2^+0.1493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1986
_reflns_number_total             2304
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Fs45
_cod_depositor_comments
'Adding full bibliography for 4084192--4084196.cif.'
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_shelxl_version_number           2013-4
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