#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:31:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179505 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/02/4340260.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_4340260
loop_
_publ_author_name
'Hu, Tong-Liang'
'Li, Jian-Rong'
'Liu, Chun-Sen'
'Shi, Xue-Song'
'Zhou, Jiang-Ning'
'Bu, Xian-He'
'Ribas, Joan'
_publ_section_title
;
 Syntheses, crystal structures, and magneto-structural correlations of
 novel Cu(II) complexes containing a planar [Cu(mu-L1)]2 (HL1 =
 3-(2-pyridyl)pyrazole) unit: from dinuclear to tetranuclear and then to
 one-dimensional compounds.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              162
_journal_page_last               173
_journal_paper_doi               10.1021/ic051488d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C16 H16 Cu2 N8 O8'
_chemical_formula_weight         575.45
_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                112.946(3)
_cell_angle_beta                 91.242(3)
_cell_angle_gamma                100.638(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3135(14)
_cell_length_b                   8.5002(17)
_cell_length_c                   9.2998(18)
_cell_measurement_reflns_used    780
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3018
_cell_measurement_theta_min      2.9736
_cell_volume                     520.43(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detecter'
_diffrn_measurement_method       'φ and 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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3057
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  0.6779
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             290
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0304
_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)+(0.0480P)²+0.1240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                1847
_reflns_number_total             2106
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic051488dsi20051028_113801.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340260
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
C1 C 0.7742(4) 0.8410(4) 0.7196(3) 0.0370(6) Uani 1 1 d .
H1 H 0.7650 0.7520 0.6202 0.044 Uiso 1 1 calc R
C2 C 0.8523(4) 1.0100(4) 0.7403(4) 0.0431(7) Uani 1 1 d .
H2 H 0.8951 1.0340 0.6560 0.052 Uiso 1 1 calc R
C3 C 0.8664(4) 1.1421(4) 0.8862(4) 0.0412(7) Uani 1 1 d .
H3 H 0.9194 1.2567 0.9024 0.049 Uiso 1 1 calc R
C4 C 0.8002(4) 1.1026(3) 1.0098(3) 0.0336(6) Uani 1 1 d .
H4 H 0.8076 1.1902 1.1097 0.040 Uiso 1 1 calc R
C5 C 0.7234(3) 0.9308(3) 0.9816(3) 0.0264(5) Uani 1 1 d .
C6 C 0.6511(3) 0.8717(3) 1.1013(3) 0.0259(5) Uani 1 1 d .
C7 C 0.6431(4) 0.9536(3) 1.2609(3) 0.0350(6) Uani 1 1 d .
H7 H 0.6850 1.0713 1.3251 0.042 Uiso 1 1 calc R
C8 C 0.5594(4) 0.8220(3) 1.3034(3) 0.0346(6) Uani 1 1 d .
H8 H 0.5350 0.8365 1.4050 0.042 Uiso 1 1 calc R
Cu1 Cu 0.59304(4) 0.56130(4) 0.82855(3) 0.02407(12) Uani 1 1 d .
N1 N 0.7111(3) 0.8006(3) 0.8379(3) 0.0274(4) Uani 1 1 d .
N2 N 0.5752(3) 0.7003(3) 1.0511(2) 0.0251(4) Uani 1 1 d .
N3 N 0.5174(3) 0.6685(3) 1.1766(2) 0.0282(5) Uani 1 1 d .
N4 N 0.8673(3) 0.4178(3) 0.6460(3) 0.0327(5) Uani 1 1 d .
O1 O 0.7020(2) 0.4402(2) 0.6200(2) 0.0308(4) Uani 1 1 d .
O2 O 0.9430(3) 0.4850(3) 0.7807(3) 0.0479(5) Uani 1 1 d .
O3 O 0.9406(3) 0.3302(3) 0.5334(3) 0.0581(6) Uani 1 1 d .
O1W O 0.3387(3) 0.5560(3) 0.6842(3) 0.0436(5) Uani 1 1 d .
H1WA H 0.332(5) 0.572(4) 0.604(4) 0.045(10) Uiso 1 1 d .
H1WB H 0.255(5) 0.525(5) 0.702(5) 0.053(13) Uiso 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'
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'
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 C1 C2 122.3(3) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C3 C2 C1 119.3(3) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 119.1(3) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 118.9(3) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C5 C4 121.9(2) . .
N1 C5 C6 113.8(2) . .
C4 C5 C6 124.3(2) . .
N2 C6 C7 109.9(2) . .
N2 C6 C5 116.0(2) . .
C7 C6 C5 134.1(2) . .
C8 C7 C6 104.4(2) . .
C8 C7 H7 127.8 . .
C6 C7 H7 127.8 . .
N3 C8 C7 110.3(2) . .
N3 C8 H8 124.8 . .
C7 C8 H8 124.8 . .
N3 Cu1 N2 98.06(8) 2_667 .
N3 Cu1 N1 178.81(8) 2_667 .
N2 Cu1 N1 81.16(8) . .
N3 Cu1 O1 89.09(8) 2_667 .
N2 Cu1 O1 161.55(8) . .
N1 Cu1 O1 91.39(8) . .
N3 Cu1 O1W 90.93(9) 2_667 .
N2 Cu1 O1W 109.12(9) . .
N1 Cu1 O1W 90.18(9) . .
O1 Cu1 O1W 87.62(8) . .
C1 N1 C5 118.5(2) . .
C1 N1 Cu1 127.52(19) . .
C5 N1 Cu1 113.99(16) . .
C6 N2 N3 108.09(19) . .
C6 N2 Cu1 114.95(16) . .
N3 N2 Cu1 136.73(16) . .
C8 N3 N2 107.3(2) . .
C8 N3 Cu1 127.46(18) . 2_667
N2 N3 Cu1 125.16(16) . 2_667
O2 N4 O3 123.4(3) . .
O2 N4 O1 118.7(2) . .
O3 N4 O1 117.9(2) . .
N4 O1 Cu1 110.84(15) . .
Cu1 O1W H1WA 130(2) . .
Cu1 O1W H1WB 117(3) . .
H1WA O1W H1WB 113(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.341(3) .
C1 C2 1.380(4) .
C1 H1 0.9300 .
C2 C3 1.370(5) .
C2 H2 0.9300 .
C3 C4 1.390(4) .
C3 H3 0.9300 .
C4 C5 1.382(3) .
C4 H4 0.9300 .
C5 N1 1.351(3) .
C5 C6 1.460(3) .
C6 N2 1.345(3) .
C6 C7 1.380(4) .
C7 C8 1.373(4) .
C7 H7 0.9300 .
C8 N3 1.350(3) .
C8 H8 0.9300 .
Cu1 N3 1.953(2) 2_667
Cu1 N2 1.965(2) .
Cu1 N1 2.025(2) .
Cu1 O1 2.0659(18) .
Cu1 O1W 2.253(2) .
N2 N3 1.355(3) .
N3 Cu1 1.953(2) 2_667
N4 O2 1.224(3) .
N4 O3 1.226(3) .
N4 O1 1.290(3) .
O1W H1WA 0.81(4) .
O1W H1WB 0.67(4) .
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
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -0.1(4) . .
C1 C2 C3 C4 -0.4(4) . .
C2 C3 C4 C5 0.4(4) . .
C3 C4 C5 N1 0.1(4) . .
C3 C4 C5 C6 179.2(2) . .
N1 C5 C6 N2 -3.2(3) . .
C4 C5 C6 N2 177.7(2) . .
N1 C5 C6 C7 176.3(3) . .
C4 C5 C6 C7 -2.9(5) . .
N2 C6 C7 C8 0.3(3) . .
C5 C6 C7 C8 -179.2(3) . .
C6 C7 C8 N3 -0.4(3) . .
C2 C1 N1 C5 0.6(4) . .
C2 C1 N1 Cu1 180.0(2) . .
C4 C5 N1 C1 -0.6(4) . .
C6 C5 N1 C1 -179.8(2) . .
C4 C5 N1 Cu1 179.94(19) . .
C6 C5 N1 Cu1 0.8(3) . .
N3 Cu1 N1 C1 133(4) 2_667 .
N2 Cu1 N1 C1 -178.3(2) . .
O1 Cu1 N1 C1 18.6(2) . .
O1W Cu1 N1 C1 -69.0(2) . .
N3 Cu1 N1 C5 -48(4) 2_667 .
N2 Cu1 N1 C5 1.04(17) . .
O1 Cu1 N1 C5 -162.00(17) . .
O1W Cu1 N1 C5 110.38(18) . .
C7 C6 N2 N3 -0.1(3) . .
C5 C6 N2 N3 179.5(2) . .
C7 C6 N2 Cu1 -175.52(18) . .
C5 C6 N2 Cu1 4.1(3) . .
N3 Cu1 N2 C6 176.28(17) 2_667 .
N1 Cu1 N2 C6 -2.81(17) . .
O1 Cu1 N2 C6 64.3(3) . .
O1W Cu1 N2 C6 -89.91(18) . .
N3 Cu1 N2 N3 2.6(3) 2_667 .
N1 Cu1 N2 N3 -176.5(2) . .
O1 Cu1 N2 N3 -109.3(3) . .
O1W Cu1 N2 N3 96.4(2) . .
C7 C8 N3 N2 0.3(3) . .
C7 C8 N3 Cu1 177.24(18) . 2_667
C6 N2 N3 C8 -0.1(3) . .
Cu1 N2 N3 C8 173.8(2) . .
C6 N2 N3 Cu1 -177.13(16) . 2_667
Cu1 N2 N3 Cu1 -3.2(3) . 2_667
O2 N4 O1 Cu1 -8.2(3) . .
O3 N4 O1 Cu1 172.06(19) . .
N3 Cu1 O1 N4 -90.89(16) 2_667 .
N2 Cu1 O1 N4 22.4(3) . .
N1 Cu1 O1 N4 88.03(16) . .
O1W Cu1 O1 N4 178.14(16) . .
