Bis{[1-(quinolin-2-ylmethylenehydrazono)ethyl]-η^5^-cyclopentadienyl}iron(II)
Zhou, Jing; Zheng, Lin-Ping; Chen, Chun-Ling; Li, Ming-Xue; Acta Crystallographica Section E 63 (2007) m3079–m3079; doi:10.1107/S1600536807058503

data_2216215
_publ_section_title
Bis{[1-(quinolin-2-ylmethylenehydrazono)ethyl]-\h^5^-cyclopentadienyl}iron(II)
_journal_coeditor_code           AT2475
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3079
_journal_page_last               m3079
_journal_paper_doi               10.1107/S1600536807058503
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C17 H14 N3)2]'
_chemical_formula_moiety         'C34 H28 Fe N6'
_chemical_formula_sum            'C34 H28 Fe N6'
_chemical_formula_weight         576.47
_chemical_name_systematic
Bis{[1-(quinolin-2-ylmethylenehydrazono)ethyl]-\h^5^-cyclopentadienyl}iron(II)
_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                86.93(3)
_cell_angle_beta                 86.54(3)
_cell_angle_gamma                84.92(3)
_cell_formula_units_Z            4
_cell_length_a                   9.5310(19)
_cell_length_b                   14.174(3)
_cell_length_c                   20.849(4)
_cell_measurement_reflns_used    396
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      3.41
_cell_volume                     2797.1(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_correction_T_min  0.8938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         9614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0570
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                6494
_reflns_number_total             9614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2475.cif
_cod_data_source_block           I
_cod_database_code               2216215
_cod_database_fobs_code          2216215