(<i>R</i>)-<i>N</i>-(Ferrocenylmethyl)-1-hydroxy-3-phenylpropan-2-aminium (<i>E</i>)-but-2-enoate
Štěpnička, Petr; Císařová, Ivana; Acta Crystallographica Section E 67 (2011) m1619–m1620; doi:10.1107/S1600536811044096

data_2232155
_publ_section_title
;
 (<i>R</i>)-<i>N</i>-(Ferrocenylmethyl)-1-hydroxy-3-phenylpropan-2-aminium
 (<i>E</i>)-but-2-enoate
;
_journal_coeditor_code           BH2388
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1619
_journal_page_last               m1620
_journal_paper_doi               10.1107/S1600536811044096
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (C5 H5) (C15 H19 N O)] (C4 H5 O2)'
_chemical_formula_moiety         'C20 H24 Fe N O +, C4 H5 O2 -'
_chemical_formula_sum            'C24 H29 Fe N O3'
_chemical_formula_weight         435.33
_chemical_name_systematic
;
(<i>R</i>)-<i>N</i>-(Ferrocenylmethyl)-1-hydroxy-3-phenylpropan-2-aminium
(<i>E</i>)-but-2-enoate
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.4986(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9730(2)
_cell_length_b                   15.3905(3)
_cell_length_c                   11.7713(4)
_cell_measurement_reflns_used    2535
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1063.99(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15916
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.269
_refine_ls_abs_structure_details 'Flack (1983), 2329 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.016(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4864
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0230P)^2^+0.4582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                4511
_reflns_number_total             4864
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2388.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2232155
_cod_database_fobs_code          2232155