Bis(μ-3,5-di-2-pyridyl-1,2,4-triazolato-κ^4^<i>N</i>^1^,<i>N</i>^5^:<i>N</i>^2^,<i>N</i>^3^)bis[(methanol-κ<i>O</i>)(thiocyanato-κ<i>N</i>)iron(II)]
Jiang, Gang-Biao; Zeng, Xin-Nian; Fang, Yu-Sheng; Zeng, Ming-Hua; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2319–m2319; doi:10.1107/S1600536807039177

data_2215017
_publ_section_title
Bis(\m-3,5-di-2-pyridyl-1,2,4-triazolato-\k^4^<i>N</i>^1^,<i>N</i>^5^:<i>N</i>^2^,<i>N</i>^3^)bis[(methanol-\k<i>O</i>)(thiocyanato-\k<i>N</i>)iron(II)]
_journal_coeditor_code           BT2467
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2319
_journal_page_last               m2319
_journal_paper_doi               10.1107/S1600536807039177
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe2 (C12 H8 N5)2 (N C S)2 (C H4 O)2]'
_chemical_formula_moiety         'C28 H24 Fe2 N12 O2 S2'
_chemical_formula_sum            'C28 H24 Fe2 N12 O2 S2'
_chemical_formula_weight         736.41
_chemical_name_systematic
;
Bis[\m-3,5-di-2-pyridyl-1,2,4-triazolato-\
\k^4^<i>N</i>^1^,<i>N</i>^5^:<i>N</i>^2^,<i>N</i>^3^]bis[(methanol-\
\kO)(thiocyanato-\kN)iron(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.8850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5051(8)
_cell_length_b                   14.2910(10)
_cell_length_c                   9.7794(7)
_cell_measurement_reflns_used    3100
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.3
_cell_volume                     1567.43(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8319
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.8255
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0535P)^2^P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                2827
_reflns_number_total             3302
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2467.cif
_cod_data_source_block           I
_cod_original_cell_volume        1567.4(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215017
_cod_database_fobs_code          2215017