(<i>E</i>)-1-Ferrocenyl-3-(3-nitrophenyl)prop-2-en-1-one
Liu, Yong-Hong; Ye, Jun; Liu, Xiao-Lan; Liu, Wen-Long; Shi, Yao-Cheng; Acta Crystallographica Section E 64 (2008) m1241–; doi:10.1107/S1600536808027815

data_2219672
_publ_section_title
;
 (<i>E</i>)-1-Ferrocenyl-3-(3-nitrophenyl)prop-2-en-1-one
;
_journal_coeditor_code           OM2257
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1241
_journal_paper_doi               10.1107/S1600536808027815
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C5 H5) (C14 H10 N O3)]'
_chemical_formula_moiety         'C19 H15 Fe N O3'
_chemical_formula_sum            'C19 H15 Fe N O3'
_chemical_formula_weight         361.17
_chemical_melting_point          463
_chemical_name_systematic
;
(<i>E</i>)-1-Ferrocenyl-3-(3-nitrophenyl)prop-2-en-1-one
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                77.038(2)
_cell_angle_beta                 81.562(2)
_cell_angle_gamma                83.565(2)
_cell_formula_units_Z            2
_cell_length_a                   5.8691(7)
_cell_length_b                   10.8636(12)
_cell_length_c                   12.6193(14)
_cell_measurement_reflns_used    4689
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.25
_cell_volume                     772.99(15)
_computing_cell_refinement       'SAINT (Bruker,2007)'
_computing_data_collection       'SMART (Bruker,2007)'
_computing_data_reduction        'SAINT (Bruker,2007)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5617
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker,2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0764P)^2^+0.0618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                2462
_reflns_number_total             2686
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2257.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2219672
_cod_database_fobs_code          2219672