#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:08:19 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/15/7101567.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_7101567
loop_
_publ_author_name
I.Gural'skiy
P.V.Solntsev
H.Krautscheid
K.V.Domasevitch
_publ_section_title
;
Metal-organic frameworks exhibiting strong anion-pi interactions
;
_journal_issue                   46
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b612660j
_journal_year                    2006
_chemical_formula_moiety         'C12 H12 Cu N8 O2, 2(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C12 H20 Cl2 Cu N8 O14'
_chemical_formula_weight         634.80
_chemical_name_common
;
Copper(ii) Perchlorate 1:2 Complex with Pyridazino(4,5-
d)pyridazine, Hexahydrate
;
_chemical_name_systematic
;
Copper(II) Perchlorate 1:2 Complex with Pyridazino[4,5-d]pyridazine, Hexahydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                92.650(10)
_cell_angle_beta                 107.178(10)
_cell_angle_gamma                95.598(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3893(8)
_cell_length_b                   9.0008(9)
_cell_length_c                   9.0474(9)
_cell_measurement_temperature    220(2)
_cell_volume                     570.37(10)
_computing_cell_refinement       'IPDS Software (Stoe&Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe&Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe&Cie, 2000)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.700.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Stoe Imaging Plate Diffraction system'
_diffrn_measurement_method       'φ oscillation 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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0265
_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       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5464
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.8024
_exptl_absorpt_correction_T_min  0.7403
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             323
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0280
_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)+(0.0546P)²+0.0753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                2299
_reflns_number_total             2691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612660j.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7101567
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 0.0000 0.0000 0.0000 0.01014(10) Uani 1 2 d S
Cl1 Cl 0.23633(6) 0.44641(6) -0.32209(5) 0.02803(13) Uani 1 1 d .
O1 O 0.32628(15) -0.00427(14) 0.11399(12) 0.0169(2) Uani 1 1 d .
O2 O 0.3675(3) 0.4263(3) -0.1742(2) 0.0723(7) Uani 1 1 d .
O3 O 0.1950(3) 0.5996(2) -0.3189(2) 0.0473(4) Uani 1 1 d .
O4 O 0.0668(2) 0.3463(2) -0.3479(2) 0.0461(4) Uani 1 1 d .
O5 O 0.3205(3) 0.4209(3) -0.4425(3) 0.0645(6) Uani 1 1 d .
O6 O 0.55293(18) 0.23310(16) 0.04150(16) 0.0279(3) Uani 1 1 d .
O7 O 0.6172(3) 0.2314(2) -0.4568(2) 0.0469(4) Uani 1 1 d .
N1 N 0.02411(17) 0.22805(15) 0.01599(14) 0.0131(3) Uani 1 1 d .
N2 N -0.15940(19) 0.70428(17) -0.14751(15) 0.0176(3) Uani 1 1 d .
N3 N 0.02552(17) -0.00002(15) -0.22109(14) 0.0127(3) Uani 1 1 d .
N4 N -0.21011(18) -0.02665(18) -0.77463(15) 0.0185(3) Uani 1 1 d .
C1 C -0.0834(2) 0.30709(19) -0.08633(17) 0.0148(3) Uani 1 1 d .
H1A H -0.1732 0.2573 -0.1754 0.018 Uiso 1 1 calc R
C2 C -0.0674(2) 0.46479(18) -0.06584(16) 0.0133(3) Uani 1 1 d .
C3 C -0.1787(2) 0.5583(2) -0.17096(18) 0.0187(3) Uani 1 1 d .
H3A H -0.2703 0.5128 -0.2614 0.022 Uiso 1 1 calc R
C4 C -0.1193(2) -0.02053(19) -0.34843(16) 0.0148(3) Uani 1 1 d .
H4A H -0.2435 -0.0403 -0.3411 0.018 Uiso 1 1 calc R
C5 C -0.0926(2) -0.01348(19) -0.49673(17) 0.0136(3) Uani 1 1 d .
C6 C -0.2411(2) -0.0325(2) -0.63975(17) 0.0184(3) Uani 1 1 d .
H6A H -0.3677 -0.0503 -0.6375 0.022 Uiso 1 1 calc R
H1 H 0.3553 -0.0686 0.0695 0.027(6) Uiso 1 1 d R
H2 H 0.3835 0.0806 0.1038 0.036(6) Uiso 1 1 d R
H3 H 0.6153 0.2850 0.1250 0.055(9) Uiso 1 1 d R
H5 H 0.5309 0.2860 -0.4647 0.074(11) Uiso 1 1 d R
H4 H 0.4925 0.2998 -0.0167 0.053(8) Uiso 1 1 d R
H6 H 0.6981 0.2731 -0.5022 0.076(11) Uiso 1 1 d R
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'
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'
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'
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
N1 Cu1 N1 180.000(7) 2 .
N1 Cu1 N3 89.91(5) 2 .
N1 Cu1 N3 90.09(5) . .
N1 Cu1 N3 90.09(5) 2 2
N1 Cu1 N3 89.91(5) . 2
N3 Cu1 N3 180.00(11) . 2
N1 Cu1 O1 92.86(5) 2 2
N1 Cu1 O1 87.14(5) . 2
N3 Cu1 O1 87.09(4) . 2
N3 Cu1 O1 92.91(4) 2 2
N1 Cu1 O1 87.14(5) 2 .
N1 Cu1 O1 92.86(5) . .
N3 Cu1 O1 92.91(4) . .
N3 Cu1 O1 87.09(4) 2 .
O1 Cu1 O1 180.00(6) 2 .
O4 Cl1 O5 110.17(13) . .
O4 Cl1 O2 109.63(13) . .
O5 Cl1 O2 110.32(15) . .
O4 Cl1 O3 110.53(11) . .
O5 Cl1 O3 108.81(13) . .
O2 Cl1 O3 107.34(12) . .
C1 N1 N2 121.43(14) . 2_565
C1 N1 Cu1 123.95(11) . .
N2 N1 Cu1 114.57(10) 2_565 .
C3 N2 N1 118.78(13) . 2_565
C4 N3 N4 121.65(12) . 2_554
C4 N3 Cu1 124.18(10) . .
N4 N3 Cu1 114.16(9) 2_554 .
C6 N4 N3 118.84(12) . 2_554
N1 C1 C2 121.72(14) . .
C2 C2 C1 117.83(18) 2_565 .
C2 C2 C3 117.06(19) 2_565 .
C1 C2 C3 125.11(14) . .
N2 C3 C2 123.17(15) . .
N3 C4 C5 121.39(13) . .
C5 C5 C4 117.75(17) 2_554 .
C5 C5 C6 117.25(16) 2_554 .
C4 C5 C6 125.00(13) . .
N4 C6 C5 123.11(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.0377(14) 2
Cu1 N1 2.0377(14) .
Cu1 N3 2.0639(12) .
Cu1 N3 2.0639(12) 2
Cu1 O1 2.3304(11) 2
Cu1 O1 2.3304(11) .
Cl1 O4 1.4220(17) .
Cl1 O5 1.4253(18) .
Cl1 O2 1.4328(17) .
Cl1 O3 1.4420(19) .
N1 C1 1.316(2) .
N1 N2 1.3776(18) 2_565
N2 C3 1.308(2) .
N2 N1 1.3776(18) 2_565
N3 C4 1.3117(19) .
N3 N4 1.3739(17) 2_554
N4 C6 1.3087(19) .
N4 N3 1.3739(17) 2_554
C1 C2 1.412(2) .
C2 C2 1.385(3) 2_565
C2 C3 1.427(2) .
C4 C5 1.4161(19) .
C5 C5 1.385(3) 2_554
C5 C6 1.418(2) .
