(<i>Z</i>)-1-Ferrocenyl-3-(3-hydroxyanilino)but-2-en-1-one and (<i>Z</i>)-1-ferrocenyl-3-(4-hydroxyanilino)but-2-en-1-one
Yao-Cheng Shi; Su-Hua Zhang; Hong-Jian Cheng; Wei-Ping Sun; Acta Crystallographica Section C 62 (2006) m407–m410; doi:10.1107/S0108270106027314

data_2015558
_publ_section_title
;
 (<i>Z</i>)-1-Ferrocenyl-3-(3-hydroxyanilino)but-2-en-1-one and
 (<i>Z</i>)-1-ferrocenyl-3-(4-hydroxyanilino)but-2-en-1-one
;
_journal_coeditor_code           GD3037
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m407
_journal_page_last               m410
_journal_paper_doi               10.1107/S0108270106027314
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (C5 H5) (C15 H14 N O2)]'
_chemical_formula_moiety         'C20 H19 Fe N O2'
_chemical_formula_sum            'C20 H19 Fe N O2'
_chemical_formula_weight         361.21
_chemical_name_systematic
;
(Z)-1-Ferrocenyl-3-(4-hydroxyanilino)but-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           SHELXL-97
_cell_angle_alpha                80.370(7)
_cell_angle_beta                 77.677(7)
_cell_angle_gamma                86.297(8)
_cell_formula_units_Z            4
_cell_length_a                   7.4100(11)
_cell_length_b                   14.687(2)
_cell_length_c                   15.5601(19)
_cell_measurement_reflns_used    5287
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     1630.4(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15645
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.7665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0406P)^2^+1.0012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                4742
_reflns_number_total             5891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3037.cif
_cod_data_source_block           II
_cod_original_cell_volume        1630.3(4)
_cod_database_code               2015558
_cod_database_fobs_code          2015558