<i>N</i>'-Ferrocenyl-2-hydroxybenzohydrazide
Xu, Ying; Chen, Chun-Ling; Zhou, Jing; Li, Ming-Xue; Acta Crystallographica Section E 64 (2008) m177–m177; doi:10.1107/S1600536807065634

data_2216898
_publ_section_title
;
 <i>N</i>'-Ferrocenyl-2-hydroxybenzohydrazide
;
_journal_coeditor_code           BH2153
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m177
_journal_page_last               m177
_journal_paper_doi               10.1107/S1600536807065634
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C5 H5) (C13 H11 N2 O3)]'
_chemical_formula_moiety         'C18 H16 Fe N2 O3'
_chemical_formula_sum            'C18 H16 Fe N2 O3'
_chemical_formula_weight         364.18
_chemical_name_systematic
;
N'-Ferrocenyl-2-hydroxybenzohydrazide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.704(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.680(3)
_cell_length_b                   9.9673(15)
_cell_length_c                   16.941(3)
_cell_measurement_reflns_used    397
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.32
_cell_volume                     2970.9(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 1997b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \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  0.1293
_diffrn_reflns_av_sigmaI/netI    0.2622
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7479
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_correction_T_min  0.8197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.569
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2611
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.567
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                1053
_reflns_number_total             2611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2153.cif
_cod_data_source_block           I
_cod_original_cell_volume        2970.8(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216898
_cod_database_fobs_code          2216898