(<i>S</i>,<i>R</i>,<i>Rp</i>)-<i>N</i>,<i>N</i>-Dimethyl-1-{2-[(1-phenylethyl)aminomethyl]ferrocenyl}ethanamine
Zheng, Xiu-Li; Liu, Jin-Ting; Acta Crystallographica Section E 65 (2009) m432–; doi:10.1107/S1600536809008861

data_2221503
_publ_section_title
(<i>S</i>,<i>R</i>,<i>Rp</i>)-<i>N</i>,<i>N</i>-Dimethyl-1-{2-[(1-phenylethyl)aminomethyl]ferrocenyl}ethanamine
_journal_coeditor_code           SJ2592
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m432
_journal_paper_doi               10.1107/S1600536809008861
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe (C5 H5) (C18 H25 N2)]'
_chemical_formula_moiety         'C23 H30 Fe N2'
_chemical_formula_sum            'C23 H30 Fe N2'
_chemical_formula_weight         390.34
_chemical_melting_point          355
_chemical_name_systematic
;
(<i>S</i>,<i>R</i>,<i>Rp</i>)-<i>N</i>,<i>N</i>-Dimethyl-1-{2-[(1-
phenylethyl)aminomethyl]ferrocenyl}ethanamine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.20810(10)
_cell_length_b                   16.5546(3)
_cell_length_c                   17.6747(2)
_cell_measurement_reflns_used    4056
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.46
_cell_volume                     2109.07(5)
_computing_cell_refinement
'APEX2 (Bruker, 2005) and SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9974
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.8571
_exptl_absorpt_correction_T_min  0.7757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.323
_refine_ls_abs_structure_details 'Flack (1983), 1859 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(17)
_refine_ls_extinction_coef       0.0097(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0459P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                3817
_reflns_number_total             4636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2592.cif
_cod_data_source_block           I
_cod_database_code               2221503
_cod_database_fobs_code          2221503