Monoclinic form of (<i>Z</i>)-1-ferrocenyl-3-(3-hydroxyanilino)but-2-en-1-one
Zhou, Jie; Ji, Yuan-Yuan; Shi, Yao-Cheng; Shen, Wen-Bin; Yuan, Li-Min; Acta Crystallographica Section E 67 (2011) m1762–; doi:10.1107/S1600536811047775

data_2232965
_publ_section_title
;
 Monoclinic form of
 (<i>Z</i>)-1-ferrocenyl-3-(3-hydroxyanilino)but-2-en-1-one
;
_journal_coeditor_code           TK5015
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1762
_journal_paper_doi               10.1107/S1600536811047775
_journal_volume                  67
_journal_year                    2011
_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
;
(<i>Z</i>)-1-ferrocenyl-3-(3-hydroxyanilino)but-2-en-1-one
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.931(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4123(17)
_cell_length_b                   13.1124(11)
_cell_length_c                   16.2327(14)
_cell_measurement_reflns_used    1999
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.49
_cell_volume                     1737.9(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and WinGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14899
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4008
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0378P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                1999
_reflns_number_total             4008
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232965
_cod_database_fobs_code          2232965