[1,2-Bis(1<i>H</i>-pyrrol-2-ylmethyleneamino)ethane-κ^4^<i>N</i>]iron(II)
Ran, Jing-Wen; Gong, Dao-Jun; Li, Ya-Hong; Acta Crystallographica Section E 62 (2006) m2668–m2669; doi:10.1107/S1600536806037871

data_2210547
_publ_section_title
;
 [1,2-Bis(1<i>H</i>-pyrrol-2-ylmethyleneamino)ethane-\k^4^<i>N</i>]iron(II)
;
_journal_coeditor_code           CI2167
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2668
_journal_page_last               m2669
_journal_paper_doi               10.1107/S1600536806037871
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (C12 H12 N4)]'
_chemical_formula_moiety         'C12 H12 Fe N4'
_chemical_formula_sum            'C12 H12 Fe N4'
_chemical_formula_weight         268.11
_chemical_name_systematic
;
[1,2-Bis(1H-pyrrol-2-ylmethyleneamino)ethane-\k^4^N]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                114.634(4)
_cell_angle_beta                 92.149(4)
_cell_angle_gamma                98.351(4)
_cell_formula_units_Z            2
_cell_length_a                   6.923(3)
_cell_length_b                   8.828(3)
_cell_length_c                   10.512(4)
_cell_measurement_reflns_used    1886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.279
_cell_measurement_theta_min      2.555
_cell_volume                     574.3(4)
_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  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Siemens SMART CCD 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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2960
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.6749
_exptl_absorpt_correction_T_min  0.4734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.764
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0909P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                1740
_reflns_number_total             1988
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2167.cif
_cod_data_source_block           I
_cod_database_code               2210547
_cod_database_fobs_code          2210547