Bis[5-chloro-2-(phenyldiazenyl-κ<i>N</i>^2^)pyridine-κ<i>N</i>]bis(thiocyanato-κ<i>N</i>)iron(II)
Vittaya, Luksamee; Leesakul, Nararak; Pakawatchai, Chaveng; Saithong, Saowanit; Hansongnern, Kanidtha; Acta Crystallographica Section E 68 (2012) m555–m556; doi:10.1107/S1600536812014286

data_2234628
_publ_section_title
;
 Bis[5-chloro-2-(phenyldiazenyl-\k<i>N</i>^2^)pyridine-\k<i>N</i>]bis(thiocyanato-\k<i>N</i>)iron(II)
;
_journal_coeditor_code           HB6716
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m555
_journal_page_last               m556
_journal_paper_doi               10.1107/S1600536812014286
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe (N C S)2 (C11 H8 Cl N3)2]'
_chemical_formula_moiety         'C24 H16 Cl2 Fe N8 S2'
_chemical_formula_sum            'C24 H16 Cl2 Fe N8 S2'
_chemical_formula_weight         607.34
_chemical_name_systematic
;
Bis[5-chloro-2-(phenyldiazenyl-\k<i>N</i>^2^)pyridine-
\k<i>N</i>]bis(thiocyanato-\k<i>N</i>)iron(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.2090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5151(3)
_cell_length_b                   23.7391(9)
_cell_length_c                   12.1550(4)
_cell_measurement_reflns_used    7953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.32
_cell_volume                     2729.46(16)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008), WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'Frames, each covering 0.3 \% in \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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29379
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.748
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0511P)^2^+2.0040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                4189
_reflns_number_total             4809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6716.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234628
_cod_database_fobs_code          2234628