#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:09:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179742 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/38/7003824.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_7003824
loop_
_publ_author_name
'Abu-Youssef, Morsy A. M.'
'Escuer, Albert'
'Mautner, Franz A.'
'Öhrström, Lars'
_publ_section_title
;
 An unusual 3D-topology and dominant ferromagnetic couplings in two
 Cu(ii)--azide coordination polymers
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3553
_journal_page_last               3558
_journal_paper_doi               10.1039/b800022k
_journal_year                    2008
_chemical_formula_moiety         'C10 H12 Cu3 N22'
_chemical_formula_sum            'C10 H12 Cu3 N22'
_chemical_formula_weight         631.07
_chemical_name_common            (Cu3(Methylpyrazine)2(N3)6)n
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.10(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.862(3)
_cell_length_b                   18.299(7)
_cell_length_c                   13.333(5)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      15.6
_cell_measurement_theta_min      7.4
_cell_volume                     2140.6(14)
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2796
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.007
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.113
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_gt       1.104
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0118P)²+3.9456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0775
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                2039
_reflns_number_total             2320
_reflns_threshold_expression     >2sigmaI
_cod_data_source_file            b800022k.txt
_cod_data_source_block           swe04a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      C2/c
_cod_database_code               7003824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.02568(4) 0.07110(2) 0.44163(3) 0.01139(11) Uani 1 d . .
Cu2 Cu 0.0000 0.17768(2) 0.2500 0.00972(12) Uani 1 d S .
N11 N -0.1094(3) 0.15792(13) 0.3986(2) 0.0125(5) Uani 1 d . .
N12 N -0.2405(3) 0.16461(13) 0.4122(2) 0.0191(6) Uani 1 d . .
N13 N -0.3656(3) 0.1732(2) 0.4221(3) 0.0411(9) Uani 1 d . .
N21 N 0.1315(3) 0.09908(12) 0.3263(2) 0.0132(5) Uani 1 d . .
N22 N 0.2130(3) 0.06021(15) 0.2827(2) 0.0252(6) Uani 1 d . .
N23 N 0.2928(5) 0.0257(2) 0.2428(3) 0.0637(14) Uani 1 d . .
N31 N -0.0939(3) 0.03436(13) 0.5482(2) 0.0137(5) Uani 1 d . .
N32 N -0.1393(3) 0.07587(13) 0.6093(2) 0.0190(5) Uani 1 d . .
N33 N -0.1847(4) 0.1156(2) 0.6638(3) 0.0351(8) Uani 1 d . .
N1 N 0.1865(3) 0.14215(12) 0.5559(2) 0.0123(5) Uani 1 d . .
C1 C 0.3386(3) 0.13343(15) 0.5783(2) 0.0122(6) Uani 1 d . .
C2 C 0.4259(3) 0.18619(14) 0.6357(2) 0.0119(5) Uani 1 d . .
H2 H 0.5312 0.18054 0.6475 0.014 Uiso 1 calc R .
N2 N 0.3638(3) 0.24451(12) 0.6743(2) 0.0112(5) Uani 1 d . .
C3 C 0.2114(3) 0.25193(15) 0.6542(2) 0.0132(6) Uani 1 d . .
H3 H 0.1638 0.29124 0.6809 0.016 Uiso 1 calc R .
C4 C 0.1252(3) 0.20111(15) 0.5937(2) 0.0130(6) Uani 1 d . .
H4 H 0.0206 0.20834 0.5788 0.016 Uiso 1 calc R .
C5 C 0.4111(3) 0.0671(2) 0.5404(2) 0.0179(6) Uani 1 d . .
H5A H 0.5093 0.0596 0.5796 0.021 Uiso 1 calc R .
H5B H 0.4227 0.0739 0.4705 0.021 Uiso 1 calc R .
H5C H 0.3478 0.0253 0.5468 0.021 Uiso 1 calc 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'
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
_geom_angle_publ_flag
N21 Cu1 N31 173.60(10) . . yes
N21 Cu1 N31 97.42(10) . 5_556 yes
N31 Cu1 N31 79.36(11) . 5_556 yes
N21 Cu1 N11 84.42(10) . . yes
N31 Cu1 N11 96.51(10) . . yes
N31 Cu1 N11 158.19(10) 5_556 . yes
N21 Cu1 N1 92.90(10) . . yes
N31 Cu1 N1 93.40(10) . . yes
N31 Cu1 N1 109.82(10) 5_556 . yes
N11 Cu1 N1 91.73(10) . . yes
N21 Cu2 N21 89.87(14) 2 . yes
N21 Cu2 N2 178.73(10) 2 7_556 yes
N21 Cu2 N2 89.34(10) . 7_556 yes
N21 Cu2 N2 89.34(10) 2 8_455 yes
N21 Cu2 N2 178.73(10) . 8_455 yes
N2 Cu2 N2 91.47(14) 7_556 8_455 yes
N21 Cu2 N11 75.22(9) 2 2 yes
N21 Cu2 N11 92.15(9) . 2 yes
N2 Cu2 N11 103.82(9) 7_556 2 yes
N2 Cu2 N11 88.61(9) 8_455 2 yes
N21 Cu2 N11 92.15(9) 2 . yes
N21 Cu2 N11 75.22(9) . . yes
N2 Cu2 N11 88.61(9) 7_556 . yes
N2 Cu2 N11 103.82(9) 8_455 . yes
N11 Cu2 N11 162.32(11) 2 . yes
N12 N11 Cu1 125.5(2) . . yes
N12 N11 Cu2 129.1(2) . . yes
Cu1 N11 Cu2 93.55(10) . . yes
N13 N12 N11 177.1(3) . . yes
N22 N21 Cu1 126.7(2) . . yes
N22 N21 Cu2 120.8(2) . . yes
Cu1 N21 Cu2 105.72(11) . . yes
N23 N22 N21 177.7(4) . . yes
N32 N31 Cu1 121.3(2) . . yes
N32 N31 Cu1 132.2(2) . 5_556 yes
Cu1 N31 Cu1 100.64(11) . 5_556 yes
N33 N32 N31 177.8(4) . . yes
C4 N1 C1 117.3(2) . . ?
C4 N1 Cu1 116.9(2) . . ?
C1 N1 Cu1 125.4(2) . . ?
N1 C1 C2 119.9(3) . . ?
N1 C1 C5 119.1(2) . . ?
C2 C1 C5 121.0(3) . . ?
N2 C2 C1 122.4(3) . . ?
N2 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 N2 C3 117.4(2) . . ?
C2 N2 Cu2 120.0(2) . 7_556 ?
C3 N2 Cu2 122.4(2) . 7_556 ?
N2 C3 C4 120.2(3) . . ?
N2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
N1 C4 C3 122.7(3) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N21 1.978(3) . yes
Cu1 N31 2.005(3) . yes
Cu1 N31 2.021(2) 5_556 yes
Cu1 N11 2.023(2) . yes
Cu1 N1 2.331(3) . yes
Cu2 N21 2.032(2) 2 yes
Cu2 N21 2.032(2) . yes
Cu2 N2 2.040(2) 7_556 yes
Cu2 N2 2.040(2) 8_455 yes
Cu2 N11 2.353(3) 2 yes
Cu2 N11 2.353(3) . yes
N11 N12 1.207(4) . yes
N12 N13 1.145(4) . yes
N21 N22 1.218(4) . yes
N22 N23 1.135(4) . yes
N31 N32 1.222(4) . yes
N31 Cu1 2.021(2) 5_556 ?
N32 N33 1.141(4) . yes
N1 C4 1.338(4) . ?
N1 C1 1.348(4) . ?
C1 C2 1.396(4) . ?
C1 C5 1.493(4) . ?
C2 N2 1.337(4) . ?
C2 H2 0.93 . ?
N2 C3 1.346(4) . ?
C3 C4 1.387(4) . ?
C3 H3 0.93 . ?
C4 H4 0.93 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N21 Cu1 N11 N12 152.5(3) . . . . ?
N31 Cu1 N11 N12 -21.1(3) . . . . ?
N31 Cu1 N11 N12 56.5(4) 5_556 . . . ?
N1 Cu1 N11 N12 -114.7(3) . . . . ?
N31 Cu1 N11 Cu2 -88.6(3) 5_556 . . . ?
N21 Cu2 N11 N12 -61.3(3) 2 . . . ?
N21 Cu2 N11 N12 -150.6(3) . . . . ?
N2 Cu2 N11 N12 119.7(3) 7_556 . . . ?
N2 Cu2 N11 N12 28.6(3) 8_455 . . . ?
N11 Cu2 N11 N12 -105.0(2) 2 . . . ?
N11 Cu2 N11 Cu1 38.1(4) 2 . . . ?
N31 Cu1 N21 N22 -1.6(3) 5_556 . . . ?
N11 Cu1 N21 N22 -159.7(3) . . . . ?
N21 Cu2 N21 N22 68.5(2) 2 . . . ?
N2 Cu2 N21 N22 -110.5(3) 7_556 . . . ?
N11 Cu2 N21 N22 -6.7(2) 2 . . . ?
N11 Cu2 N21 N22 160.8(3) . . . . ?
N31 Cu1 N31 N32 156.2(3) 5_556 . . . ?
N11 Cu1 N31 N32 -45.5(2) . . . . ?
N1 Cu1 N31 N32 46.7(2) . . . . ?
N21 Cu1 N1 C4 111.3(2) . . . . ?
N31 Cu1 N1 C4 -69.9(2) . . . . ?
N31 Cu1 N1 C4 -149.8(2) 5_556 . . . ?
N11 Cu1 N1 C4 26.8(2) . . . . ?
N21 Cu1 N1 C1 -60.9(2) . . . . ?
N31 Cu1 N1 C1 117.9(2) . . . . ?
N31 Cu1 N1 C1 38.0(2) 5_556 . . . ?
N11 Cu1 N1 C1 -145.4(2) . . . . ?
C4 N1 C1 C2 -2.2(4) . . . . ?
Cu1 N1 C1 C2 170.0(2) . . . . ?
C4 N1 C1 C5 178.1(3) . . . . ?
Cu1 N1 C1 C5 -9.8(4) . . . . ?
N1 C1 C2 N2 3.2(4) . . . . ?
C5 C1 C2 N2 -177.1(3) . . . . ?
C1 C2 N2 C3 -1.3(4) . . . . ?
C1 C2 N2 Cu2 -176.3(2) . . . 7_556 ?
C2 N2 C3 C4 -1.4(4) . . . . ?
Cu2 N2 C3 C4 173.5(2) 7_556 . . . ?
C1 N1 C4 C3 -0.5(4) . . . . ?
Cu1 N1 C4 C3 -173.3(2) . . . . ?
N2 C3 C4 N1 2.3(5) . . . . ?
