[<i>N</i>,<i>N</i>'-Bis(salicylidene)benzene-1,2-diaminato]iron(II)
Ye, Yong-Hao; Han, Yue; Chen, Ting-Ting; Liu, Chang-Hong; Acta Crystallographica Section E 63 (2007) m1963–m1963; doi:10.1107/S1600536807029601

data_2214366
_publ_section_title
;
 [<i>N</i>,<i>N</i>'-Bis(salicylidene)benzene-1,2-diaminato]iron(II)
;
_journal_coeditor_code           OM2132
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1963
_journal_page_last               m1963
_journal_paper_doi               10.1107/S1600536807029601
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Fe (C20 H14 N2 O2)]'
_chemical_formula_moiety         'C20 H14 Fe N2 O2'
_chemical_formula_sum            'C20 H14 Fe N2 O2'
_chemical_formula_weight         370.18
_chemical_name_common
;
[<i>N</i>,<i>N</i>'-Bis(salicylidene)benzene-1,2-diaminato]iron(II)
;
_chemical_name_systematic
;
{2,2'-[o-phenylenebis(nitrilomethylidyne)]diphenolato}iron(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4675(10)
_cell_length_b                   16.616(4)
_cell_length_c                   17.310(3)
_cell_measurement_reflns_used    1882
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.2
_cell_volume                     1572.6(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11948
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.8289
_exptl_absorpt_correction_T_min  0.7586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.274
_refine_ls_abs_structure_details 'Flack (1983), 1279 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.09(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.689
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.689
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1483P)^2^+4.4994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                2404
_reflns_number_total             3106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2132.cif
_cod_data_source_block           I
_cod_database_code               2214366
_cod_database_fobs_code          2214366