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_4084194
_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         'C22 H18 Cl2 Fe2 N2 Pt'
_chemical_formula_sum            'C22 H18 Cl2 Fe2 N2 Pt'
_chemical_formula_weight         688.07
_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_measurement_reflns_used    6425
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      103.55(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_k_max       9
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13436
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         3.164
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
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_exptl_absorpt_coefficient_mu    8.545
_exptl_absorpt_correction_T_max  0.181
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.665
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_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+11.5988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1818
_reflns_number_total             1877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500597c_si_002.cif
_cod_data_source_block           FS-Pt1
_cod_depositor_comments
'Adding full bibliography for 4084192--4084196.cif.'
_cod_database_code               4084194
_shelx_estimated_absorpt_t_min   0.046
_shelx_estimated_absorpt_t_max   0.181
_shelxl_version_number           2013-4
_shelx_res_checksum              56080
_shelx_hkl_checksum              36772