(<i>E</i>)-3-Ferrocenyl-1-(2-hydroxyphenyl)-prop-2-en-1-one
Valdebenito, C.; Garland, M. T.; Fuentealba, M.; Escobar, C. A.; Acta Crystallographica Section E 66 (2010) m838–; doi:10.1107/S1600536810023378

data_2226641
_publ_section_title
;
 (<i>E</i>)-3-Ferrocenyl-1-(2-hydroxyphenyl)-prop-2-en-1-one
;
_journal_coeditor_code           RK2207
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m838
_journal_paper_doi               10.1107/S1600536810023378
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C5 H5) (C14 H11 O2)]'
_chemical_formula_moiety         'C19 H16 Fe O2'
_chemical_formula_sum            'C19 H16 Fe O2'
_chemical_formula_weight         332.17
_chemical_name_systematic
;
 (<i>E</i>)-3-Ferrocenyl-1-(2-hydroxyphenyl)-prop-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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.839(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8264(12)
_cell_length_b                   12.0358(13)
_cell_length_c                   11.8150(13)
_cell_measurement_reflns_used    4215
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.701
_cell_measurement_theta_min      2.452
_cell_volume                     1494.9(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2000)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2000)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov et al., 2009)'
_computing_publication_material  '<i>OLEX2</i> (Dolomanov et al., 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_monochromator  'Parallel, graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11654
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SABABS</i>; Bruker, 2000)'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3319
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0672P)^2^+0.5241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                2734
_reflns_number_total             3319
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2207.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226641
_cod_database_fobs_code          2226641