Synthesis of planar chiral ferrocenyl 1,3-diamines and 1,3-amino ethers
Anderson, James C.; Blake, Alexander J.; Arnall-Culliford, Jennifer C.; Organic & Biomolecular Chemistry 1 (2003) 3586–; doi:10.1039/b307014j

data_7151520
_publ_section_title
;
 Synthesis of planar chiral ferrocenyl 1,3-diamines and 1,3-amino
 ethers
;
_journal_issue                   20
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              3586
_journal_paper_doi               10.1039/b307014j
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         'C28 H36 Fe2 N2'
_chemical_formula_sum            'C28 H36 Fe2 N2'
_chemical_formula_weight         512.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'geometrically placed, Me from deltaF'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.199(4)
_cell_angle_beta                 100.115(4)
_cell_angle_gamma                112.747(3)
_cell_formula_units_Z            2
_cell_length_a                   10.517(4)
_cell_length_b                   10.678(4)
_cell_length_c                   12.532(5)
_cell_measurement_reflns_used    901
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.20
_cell_volume                     1199.3(8)
_computing_cell_refinement       'Bruker SAINT v6.02'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'Bruker SHELXTL; enCIFer (CCDC, 2003); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10242
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         1.76
_diffrn_source                   'normal-focus sealed tube'
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (1999)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.32
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    'riding model, Me rigid rotating group'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.033P)^2^+0.567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                4515
_reflns_number_total             5358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307014j.txt
_cod_data_source_block           FCDMAM
_cod_original_cell_volume        1199.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151520