Ferrocene compounds: methyl 1'-aminoferrocene-1-carboxylate
Förster, Christoph; Siebler, Daniel; Heinze, Katja; Acta Crystallographica Section C 66 (2010) m235–m237; doi:10.1107/S0108270110025746

data_2017801
_publ_section_title
;
 Ferrocene compounds: methyl 1'-aminoferrocene-1-carboxylate
;
_journal_coeditor_code           EM3033
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m235
_journal_page_last               m237
_journal_paper_doi               10.1107/S0108270110025746
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C5 H6 N) (C7 H7 O2)]'
_chemical_formula_moiety         'C12 H13 Fe N O2'
_chemical_formula_sum            'C12 H13 Fe N O2'
_chemical_formula_weight         259.08
_chemical_name_common            Methyl-1'-aminoferrocene-1-carboxylate
_chemical_name_systematic
;
Methyl 1'-aminoferrocene-1-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.1201(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.72031(18)
_cell_length_b                   7.34436(10)
_cell_length_c                   11.04962(14)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.435
_cell_measurement_theta_min      3.091
_cell_volume                     1069.66(2)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'APEX2 (Bruker, 2006)'
_computing_molecular_graphics
'Mercury (Version 2.3; Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25686
_diffrn_reflns_theta_full        28.86
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  0.8968
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0392P)^2^+0.0934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                2425
_reflns_number_total             2763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3033.cif
_cod_data_source_block           I
_cod_original_cell_volume        1069.66(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2017801
_cod_database_fobs_code          2017801