<i>N</i>-(1-Ferrocenylethyl)-<i>N</i>-(1-phenylethyl)methylamine
Yin, Zhi-Gang; Qian, Heng-Yu; Jia, Jia; Zhang, Chun-Xia; Acta Crystallographica Section E 62 (2006) m511–m512; doi:10.1107/S1600536806004740

data_2208464
_publ_section_title
;
 <i>N</i>-(1-Ferrocenylethyl)-<i>N</i>-(1-phenylethyl)methylamine
;
_journal_coeditor_code           XU6108
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m511
_journal_page_last               m512
_journal_paper_doi               10.1107/S1600536806004740
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (C5 H5) (C16 H20 N)]'
_chemical_formula_moiety         'C21 H25 Fe N'
_chemical_formula_sum            'C21 H25 Fe N'
_chemical_formula_weight         347.27
_chemical_melting_point          198
_chemical_name_common
;
{1-[N-methyl-N-(1-phenylethyl)amino]ethyl}ferrocene
;
_chemical_name_systematic
;
N-(1-Ferrocenylethyl)-N-(1-phenylethyl)methylamine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8833(12)
_cell_length_b                   10.748(2)
_cell_length_c                   14.191(3)
_cell_measurement_reflns_used    714
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      2.1
_cell_volume                     889.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5026
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.4
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.45
_refine_ls_abs_structure_details 'Flack (1983), 1394 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3239
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.056
_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^)+(0.0644P)^2^+0.55P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.128
_refine_ls_wR_factor_ref         0.130
_reflns_number_gt                2928
_reflns_number_total             3239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6108.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2208464
_cod_database_fobs_code          2208464