Crystal structure of 1-phenyl-imido-1-{6-[1-(phenyl-imino)-eth-yl]pyridin-2-yl}ethan-1-yl-κ<sup>3</sup><i>N</i>,<i>N</i>',<i>N</i>'')iron(II).
Lau, Ka-Cheong; Filatov, Alexander S.; Jordan, Richard F.; Acta crystallographica. Section E, Crystallographic communications 72 (2016) 1595–1598; doi:10.1107/S2056989016015528

data_2311345
_publ_section_title
;
 Crystal structure of
 1-phenyl-imido-1-{6-[1-(phenyl-imino)-eth-yl]pyridin-2-yl}ethan-1-yl-\k<sup>3</sup><i>N</i>,<i>N</i>',<i>N</i>'')iron(II).
;
_journal_coeditor_code           WM5324
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1595
_journal_page_last               1598
_journal_paper_doi               10.1107/S2056989016015528
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Fe (C21 H19 N3)2]'
_chemical_formula_moiety         'C42 H38 Fe N6'
_chemical_formula_sum            'C42 H38 Fe N6'
_chemical_formula_weight         682.63
_chemical_name_systematic
1-Phenylimido-1-{6-[1-(phenylimino)ethyl]pyridin-2-yl}ethan-1-yl-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')iron(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.9028(5)
_cell_length_b                   32.2189(14)
_cell_length_c                   35.5223(15)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.15
_cell_volume                     13622.6(10)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and
Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            116689
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.438
_diffrn_reflns_theta_min         1.912
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       plate
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.625
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+50.0482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                5821
_reflns_number_total             7006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5324sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c e'
_cod_database_code               2311345
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.953
_shelx_hkl_checksum              84027
_shelx_res_checksum              5765