<i>N</i>-(4-Ferrocenylphenyl)-4-piperidino-1,8-naphthalimide
McAdam, C. John; Robinson, Brian H.; Simpson, Jim; Acta Crystallographica Section E 61 (2005) m110–m112; doi:10.1107/S1600536804032271

data_2204876
_publ_section_title
;
 <i>N</i>-(4-Ferrocenylphenyl)-4-piperidino-1,8-naphthalimide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m110
_journal_page_last               m112
_journal_paper_doi               10.1107/S1600536804032271
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe (C5 H5) (C28 H23 N2 O2)]'
_chemical_formula_moiety         'C33 H28 Fe N2 O2'
_chemical_formula_sum            'C33 H28 Fe N2 O2'
_chemical_formula_weight         540.42
_chemical_name_systematic
;
N-(4-ferrocenylphenyl)-4-piperidino-1,8-naphthalimide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.904(14)
_cell_angle_beta                 100.206(13)
_cell_angle_gamma                104.154(15)
_cell_formula_units_Z            2
_cell_length_a                   9.238(8)
_cell_length_b                   11.112(11)
_cell_length_c                   12.164(12)
_cell_measurement_reflns_used    3022
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.71
_cell_volume                     1183.5(19)
_computing_cell_refinement       'SAINT (Bruker 1999)'
_computing_data_collection       'SMART (Bruker 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997) and TITAN2000 (Hunter & Simpson, 1999)'
_computing_structure_solution    'SIR92 (Altomare,1993)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.1078
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11404
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          '< 0.001'
_refine_ls_shift/su_mean         '< 0.001'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                2629
_reflns_number_total             4329
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6430.cif
_cod_data_source_block           I
_cod_original_cell_volume        1183.4(19)
_cod_database_code               2204876
_cod_database_fobs_code          2204876