#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179956 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/51/7025103.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7025103
loop_
_publ_author_name
'Klingele, Julia'
'Kaase, Dominic'
'Hilgert, Jakob'
'Steinfeld, Gunther'
'Klingele, Marco H.'
'Lach, Jochen'
_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 (L¹⁰) and
 spin crossover in [Fe(II)(L¹⁰)₂(NCS)₂].
;
_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
;
C22 H16 Cl2 Cu N8 O8
;
_chemical_formula_sum            'C22 H16 Cl2 Cu N8 O8'
_chemical_formula_weight         654.87
_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                92.54(3)
_cell_angle_beta                 108.65(3)
_cell_angle_gamma                103.41(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3805(15)
_cell_length_b                   9.0684(18)
_cell_length_c                   9.782(2)
_cell_measurement_reflns_used    2737
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.00
_cell_volume                     598.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-Axis SPIDER'
_diffrn_measurement_method       'ω 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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16743
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
March 2001 T Higashi
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             331
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0379
_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/[σ²(Fo²)+(0.0404P)²+0.3057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                2254
_reflns_number_total             2737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925107c.txt
_cod_data_source_block           afp02
_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_cell_volume        598.4(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.5000 0.0000 0.5000 0.01475(13) Uani 1 2 d S
N2 N 0.7166(3) 0.1441(2) 0.4580(2) 0.0163(4) Uani 1 1 d .
N3 N 0.9170(3) 0.1866(2) 0.5196(2) 0.0168(4) Uani 1 1 d .
N4 N 0.8198(3) 0.3144(2) 0.3299(2) 0.0150(4) Uani 1 1 d .
N1 N 0.3364(3) 0.0873(2) 0.3281(2) 0.0155(4) Uani 1 1 d .
C1 C 0.1387(4) 0.0508(3) 0.2682(2) 0.0168(5) Uani 1 1 d .
H1A H 0.0623 -0.0205 0.3098 0.020 Uiso 1 1 calc R
C2 C 0.0408(4) 0.1127(3) 0.1478(3) 0.0188(5) Uani 1 1 d .
H2A H -0.0998 0.0848 0.1081 0.023 Uiso 1 1 calc R
C3 C 0.1517(4) 0.2156(3) 0.0870(3) 0.0205(5) Uani 1 1 d .
H3A H 0.0876 0.2587 0.0040 0.025 Uiso 1 1 calc R
C4 C 0.35702(16) 0.25645(12) 0.14686(11) 0.0182(5) Uani 1 1 d .
H4A H 0.4351 0.3276 0.1063 0.022 Uiso 1 1 calc R
C5 C 0.44473(16) 0.19057(12) 0.26731(11) 0.0148(5) Uani 1 1 d R
C6 C 0.65666(16) 0.21893(12) 0.34557(11) 0.0148(5) Uani 1 1 d R
C7 C 0.98016(16) 0.29111(12) 0.44236(11) 0.0165(5) Uani 1 1 d R
C8 C 1.17557(16) 0.37637(12) 0.46241(11) 0.0180(5) Uani 1 1 d R
H8A H 1.2856 0.3617 0.5384 0.022 Uiso 1 1 calc R
C9 C 1.2006(4) 0.4802(3) 0.3691(3) 0.0206(5) Uani 1 1 d .
H9A H 1.3301 0.5390 0.3800 0.025 Uiso 1 1 calc R
C10 C 1.0347(4) 0.5016(3) 0.2551(3) 0.0209(5) Uani 1 1 d .
H10A H 1.0563 0.5748 0.1915 0.025 Uiso 1 1 calc R
C11 C 0.8483(4) 0.4210(3) 0.2351(3) 0.0192(5) Uani 1 1 d .
H11A H 0.7393 0.4363 0.1586 0.023 Uiso 1 1 calc R
Cl1 Cl 0.50691(8) 0.21953(6) 0.81703(6) 0.01715(15) Uani 1 1 d .
O11 O 0.5007(3) 0.21049(19) 0.66667(18) 0.0228(4) Uani 1 1 d .
O12 O 0.3658(3) 0.0921(2) 0.8338(2) 0.0408(5) Uani 1 1 d .
O13 O 0.4669(4) 0.3606(2) 0.8540(2) 0.0439(6) Uani 1 1 d .
O14 O 0.7007(3) 0.2181(3) 0.9084(2) 0.0479(6) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Cu1 N2 180.00(10) . 2_656
N2 Cu1 N1 80.34(8) . .
N2 Cu1 N1 99.66(8) 2_656 .
N2 Cu1 N1 99.66(8) . 2_656
N2 Cu1 N1 80.34(8) 2_656 2_656
N1 Cu1 N1 180.0 . 2_656
N3 N2 Cu1 134.55(15) . .
C1 N1 Cu1 126.95(16) . .
N1 C1 C2 122.7(2) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C3 C2 C1 118.6(2) . .
C3 C2 H2A 120.7 . .
C1 C2 H2A 120.7 . .
C2 C3 C4 120.1(2) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 H4A 120.9 . .
C3 C4 H4A 120.9 . .
C4 C5 C6 126.4 . .
C9 C8 H8A 121.1 . .
C7 C8 H8A 121.1 . .
C8 C9 H9A 119.6 . .
C10 C9 H9A 119.6 . .
C11 C10 C9 121.8(2) . .
C11 C10 H10A 119.1 . .
C9 C10 H10A 119.1 . .
C10 C11 N4 118.2(2) . .
C10 C11 H11A 120.9 . .
N4 C11 H11A 120.9 . .
O12 Cl1 O14 109.59(15) . .
O12 Cl1 O13 111.19(14) . .
O14 Cl1 O13 109.20(15) . .
O12 Cl1 O11 109.61(12) . .
O14 Cl1 O11 108.66(13) . .
O13 Cl1 O11 108.55(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.983(2) .
Cu1 N2 1.983(2) 2_656
Cu1 N1 2.043(2) .
Cu1 N1 2.043(2) 2_656
N2 N3 1.358(3) .
N4 C11 1.397(3) .
N1 C1 1.340(3) .
C1 C2 1.389(3) .
C1 H1A 0.9500 .
C2 C3 1.379(3) .
C2 H2A 0.9500 .
C3 C4 1.389(3) .
C3 H3A 0.9500 .
C4 C5 1.3850 .
C4 H4A 0.9500 .
C5 C6 1.4591 .
C7 C8 1.4159 .
C8 H8A 0.9500 .
C9 C10 1.427(4) .
C9 H9A 0.9500 .
C10 C11 1.346(3) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
Cl1 O12 1.419(2) .
Cl1 O14 1.427(2) .
Cl1 O13 1.435(2) .
Cl1 O11 1.4548(17) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N1 Cu1 N2 N3 177.6(2) .
N1 Cu1 N2 N3 -2.4(2) 2_656
N2 Cu1 N1 C1 -179.9(2) .
N2 Cu1 N1 C1 0.1(2) 2_656
Cu1 N1 C1 C2 -177.67(17) .
N1 C1 C2 C3 0.3(4) .
C1 C2 C3 C4 -0.6(3) .
C7 N4 C6 C5 178.1 .
C8 C9 C10 C11 0.0(4) .
C9 C10 C11 N4 0.2(4) .
