Bis(2,2'-bipyridine-κ<i>N</i>,<i>N</i>')bis(thiocyanato-κ<i>N</i>)iron(II)
Liu, T.; Zhu, J. Y.; Acta Crystallographica Section E 63 (2007) m2506–m2507; doi:10.1107/S1600536807043486

data_2215329
_publ_section_title
;
 Bis(2,2'-bipyridine-\k<i>N</i>,<i>N</i>')bis(thiocyanato-\k<i>N</i>)iron(II)
;
_journal_coeditor_code           AT2391
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2506
_journal_page_last               m2507
_journal_paper_doi               10.1107/S1600536807043486
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (NCS)2 (C10 H8 N2 )2 ]'
_chemical_formula_moiety         'C22 H16 Fe N6 S2'
_chemical_formula_sum            'C22 H16 Fe N6 S2'
_chemical_formula_weight         484.38
_chemical_name_systematic
;
Bis(2,2'-bipyridine-\k<i>N</i>,<i>N</i>')bis(thiocyanato-\kN)iron(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.087(3)
_cell_length_b                   16.0117(11)
_cell_length_c                   17.0781(12)
_cell_measurement_reflns_used    11611
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.511
_cell_measurement_theta_min      2.371
_cell_volume                     4399.0(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28231
_diffrn_reflns_theta_full        26.60
_diffrn_reflns_theta_max         26.60
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.8270
_exptl_absorpt_correction_T_min  0.7377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0679P)^2^+0.3898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                3440
_reflns_number_total             4607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2391.cif
_cod_data_source_block           I
_cod_original_cell_volume        4399.1(9)
_cod_database_code               2215329
_cod_database_fobs_code          2215329