Triazolopyridines as ligands: structural diversity in iron(II), cobalt(II), nickel(II) and copper(II) complexes of 3-(2-pyridyl)-[1,2,4]triazolo[4,3-a]- pyridine (L¹⁰) and spin crossover in [Fe(II)(L¹⁰)₂(NCS)₂].
Klingele, Julia; Kaase, Dominic; Hilgert, Jakob; Steinfeld, Gunther; Klingele, Marco H.; Lach, Jochen; Dalton transactions (Cambridge, England : 2003) 39 (2010) 4495–4507; doi:10.1039/b925107c

data_7025106
_publ_section_title
;
 Triazolopyridines as ligands: structural diversity in iron(II),
 cobalt(II), nickel(II) and copper(II) complexes of
 3-(2-pyridyl)-[1,2,4]triazolo[4,3-a]- pyridine (L&#x00B9;&#x2070;) and
 spin crossover in [Fe(II)(L&#x00B9;&#x2070;)&#x2082;(NCS)&#x2082;].
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4495
_journal_page_last               4507
_journal_paper_doi               10.1039/b925107c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
;
C13 H8 Cu N6 S2
;
_chemical_formula_sum            'C13 H8 Cu N6 S2'
_chemical_formula_weight         375.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   19.057(4)
_cell_length_b                   5.5459(11)
_cell_length_c                   13.697(3)
_cell_measurement_reflns_used    2915
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.66
_cell_volume                     1447.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0937
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13886
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_correction_T_min  0.5714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
March 2001 T Higashi
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0000P)^2^+2.7959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                2384
_reflns_number_total             2915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925107c.txt
_cod_data_source_block           afp06
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7025106