Synthesis and mononuclear complexes of the bis-bidentate ligand 2,5-di(2-pyridyl)-1,3,4-thiadiazole (dptd): spin crossover in [Fe(II)(dptd)2(NCSe)2] and [Fe(II)(dptd)2(NCBH3)2]·H2O.
Klingele, Julia; Kaase, Dominic; Klingele, Marco H.; Lach, Jochen; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1397–1406; doi:10.1039/c1dt11396h

data_7017752
_publ_section_title
;
 Synthesis and mononuclear complexes of the bis-bidentate ligand
 2,5-di(2-pyridyl)-1,3,4-thiadiazole (dptd): spin crossover in
 [Fe(II)(dptd)2(NCSe)2] and [Fe(II)(dptd)2(NCBH3)2]&#x00B7;H2O.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1397
_journal_page_last               1406
_journal_paper_doi               10.1039/c1dt11396h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
;
(Fe C26 H16 N10 S2 Se2), (C H2 Cl2)1.5, (H2 O)1.5
;
_chemical_formula_sum            'C27.5 H22 Cl3 Fe N10 O1.5 S2 Se2'
_chemical_formula_weight         900.79
_chemical_name_systematic
;
?
;
_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                89.64(3)
_cell_angle_beta                 73.52(3)
_cell_angle_gamma                76.81(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4967(15)
_cell_length_b                   9.5476(19)
_cell_length_c                   12.647(3)
_cell_measurement_reflns_used    3842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.21
_cell_volume                     843.5(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-Axis SPIDER'
_diffrn_measurement_method       '\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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18421
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_T_max  0.7331
_exptl_absorpt_correction_T_min  0.4757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
March 2001 T Higashi
;
_exptl_crystal_colour            green-red
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.901
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3839
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0366P)^2^+3.0852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                2622
_reflns_number_total             3839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11396h.txt
_cod_data_source_block           jmk157_1
_cod_original_cell_volume        843.4(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C27.50 H22 Cl3 Fe N10 O1.50 S2 Se2'
_cod_database_code               7017752