One-Pot Synthesis of 1,1‘-Bis(2-amino)ethyl-Substituted Ferrocenes from the Reaction of Spiro[2.4]hepta-4,6-diene with Lithium Amides: An Expedient Route into Functionalized Ferrocenophanes
Joly, Kévin M.; Kariuki, Benson M.; Coe, Diane M.; Cox, Liam R.; Organometallics 24 (2005) 358–; doi:10.1021/om049222m

data_4075720
_publ_section_title
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 One-Pot Synthesis of 1,1&#x2018;-Bis(2-amino)ethyl-Substituted Ferrocenes
 from the Reaction of Spiro[2.4]hepta-4,6-diene with Lithium
 Amides:&#x00A0; An Expedient Route into Functionalized Ferrocenophanes
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_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              358
_journal_paper_doi               10.1021/om049222m
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C22 H32 Fe N2 O2, 2(H2 O)'
_chemical_formula_sum            'C22 H36 Fe N2 O4'
_chemical_formula_weight         448.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.798(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.448(3)
_cell_length_b                   12.5409(15)
_cell_length_c                   9.3747(12)
_cell_measurement_reflns_used    2347
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.38
_cell_measurement_theta_min      1.95
_cell_volume                     2229.6(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Rigaku R-axis IIc'
_diffrn_measurement_method       'Image plate scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7624
_diffrn_reflns_theta_full        29.38
_diffrn_reflns_theta_max         29.38
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.8161
_exptl_absorpt_correction_T_min  0.7655
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+1.6352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                2347
_reflns_number_total             2809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049222msi20041104_051556.cif
_cod_data_source_block           kmj1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4075720