<i>trans</i>-Bis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(methanol-κ<i>O</i>)iron(II) bis(perchlorate)
Kaase, Dominic; Klingele, Julia; Acta Crystallographica Section E 70 (2014) m252–m253; doi:10.1107/S160053681401277X

data_2239648
_publ_section_title
;
 <i>trans</i>-Bis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]bis(methanol-\k<i>O</i>)iron(II)
 bis(perchlorate)
;
_journal_coeditor_code           LR2128
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m252
_journal_page_last               m253
_journal_paper_doi               10.1107/S160053681401277X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe (C12 H8 N4 S)2 (C H4 O)2] (Cl O4)2'
_chemical_formula_moiety         'C26 H24 Fe N8 O2 S2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C26 H24 Cl2 Fe N8 O10 S2'
_chemical_formula_weight         799.40
_chemical_name_systematic
'<i>trans</i>-Bis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]bis(methanol-\k<i>O</i>)iron(II) bis(perchlorate)'
_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                87.169(2)
_cell_angle_beta                 88.945(2)
_cell_angle_gamma                74.735(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8410(3)
_cell_length_b                   9.5579(4)
_cell_length_c                   9.5875(4)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.21
_cell_volume                     780.61(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg <i>et al.</i>, 2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and
<i>OLEX2.refine</i> (Puschmann <i>et al.</i>, 2013)
;
_computing_structure_solution
'<i>OLEX2.refine</i> (Puschmann <i>et al.</i>, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18025
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.9747
_exptl_absorpt_correction_T_min  0.8607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+0.9493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                2789
_reflns_number_total             3128
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2128sup1.cf
_cod_data_source_block           I
_cod_database_code               2239648
_cod_database_fobs_code          2239648