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#$Date: 2016-03-27 07:21:35 +0300 (Sun, 27 Mar 2016) $
#$Revision: 180553 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/54/4505460.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_4505460
loop_
_publ_author_name
'Liang, Li'
'Peng, Guo'
'Ma, Li'
'Sun, Lin'
'Deng, Hong'
'Li, Hong'
'Li, Weishan'
_publ_contact_author
;
 Hong Deng
 School of Chemistry and Environment
 South China Nomal University 
 Guangzhou 510006
 P. R. China
;
_publ_section_title
;
 A New Family of 3d--4f Heterometallic Tetrazole-based Coordination
 Frameworks: In SituTetrazole Ligand Synthesis, Structure, Luminescence,
 and Magnetic Properties
;
_journal_coden_ASTM              CGDEFU
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1151
_journal_page_last               1158
_journal_paper_doi               10.1021/cg200856e
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C16 H16 Cu Eu N8 O8'
_chemical_formula_sum            'C16 H16 Cu Eu N8 O8'
_chemical_formula_weight         663.89
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.343(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.991(10)
_cell_length_b                   15.206(10)
_cell_length_c                   9.272(6)
_cell_measurement_reflns_used    1840
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.94
_cell_volume                     2038(2)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXL 6.12'
_computing_publication_material  'SHELXL 6.12'
_computing_structure_refinement  'SHELXL 6.12'
_computing_structure_solution    'SHELXL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4810
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.159
_exptl_absorpt_correction_T_max  0.4228
_exptl_absorpt_correction_T_min  0.3888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0216
_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/[σ²(Fo²)+(0.0216P)²+12.3542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                1751
_reflns_number_total             1840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200856e_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4505460
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1698(2) 0.1646(2) 0.5630(4) 0.0204(7) Uani 1 1 d .
C2 C 0.1353(2) 0.1733(2) 0.3887(4) 0.0204(7) Uani 1 1 d .
C3 C 0.1270(3) 0.0985(3) 0.2970(4) 0.0278(8) Uani 1 1 d .
H2 H 0.1408 0.0436 0.3458 0.033 Uiso 1 1 calc R
C4 C 0.0984(3) 0.1050(3) 0.1335(5) 0.0323(9) Uani 1 1 d .
H3 H 0.0928 0.0548 0.0728 0.039 Uiso 1 1 calc R
C5 C 0.0783(3) 0.1868(2) 0.0615(4) 0.0241(8) Uani 1 1 d .
H4 H 0.0602 0.1916 -0.0478 0.029 Uiso 1 1 calc R
C6 C 0.0849(2) 0.2622(2) 0.1512(4) 0.0180(7) Uani 1 1 d .
C7 C 0.1127(2) 0.2550(2) 0.3142(4) 0.0195(7) Uani 1 1 d .
H1 H 0.1164 0.3051 0.3742 0.023 Uiso 1 1 calc R
C8 C 0.0626(2) 0.3495(2) 0.0685(4) 0.0189(7) Uani 1 1 d .
Cu2 Cu 0.2500 0.2500 1.0000 0.03610(19) Uani 1 2 d S
Eu1 Eu 0.0000 0.531117(16) 0.2500 0.01628(9) Uani 1 2 d S
N1 N 0.2143(2) 0.0925(2) 0.6423(3) 0.0239(7) Uani 1 1 d .
N2 N 0.2373(2) 0.1096(2) 0.7951(4) 0.0259(7) Uani 1 1 d .
N3 N 0.2077(2) 0.1889(2) 0.8064(4) 0.0263(7) Uani 1 1 d .
N4 N 0.1645(2) 0.2258(2) 0.6614(3) 0.0249(7) Uani 1 1 d .
O3 O 0.04627(18) 0.41525(16) 0.1352(3) 0.0246(6) Uani 1 1 d .
O4 O 0.06140(18) 0.35236(16) -0.0676(3) 0.0252(6) Uani 1 1 d .
O1W O 0.12612(18) 0.59603(17) 0.2007(3) 0.0273(6) Uani 1 1 d .
H1A H 0.1314 0.6493 0.1969 0.041 Uiso 1 1 d R
H1B H 0.1415 0.5709 0.1384 0.041 Uiso 1 1 d R
O2W O 0.15619(17) 0.48519(16) 0.4613(3) 0.0223(5) Uani 1 1 d .
H2A H 0.1879 0.4609 0.4232 0.033 Uiso 1 1 d R
H2B H 0.1814 0.5290 0.5116 0.033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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
N4 C1 N1 111.7(3) . .
N4 C1 C2 125.9(3) . .
N1 C1 C2 122.4(3) . .
C3 C2 C7 119.3(3) . .
C3 C2 C1 119.4(3) . .
C7 C2 C1 121.3(3) . .
C2 C3 C4 120.6(4) . .
C2 C3 H2 119.7 . .
C4 C3 H2 119.7 . .
C5 C4 C3 119.5(4) . .
C5 C4 H3 120.3 . .
C3 C4 H3 120.3 . .
C4 C5 C6 120.6(3) . .
C4 C5 H4 119.7 . .
C6 C5 H4 119.7 . .
C5 C6 C7 119.6(3) . .
C5 C6 C8 118.9(3) . .
C7 C6 C8 121.5(3) . .
C2 C7 C6 120.4(3) . .
C2 C7 H1 119.8 . .
C6 C7 H1 119.8 . .
O4 C8 O3 123.3(3) . .
O4 C8 C6 116.3(3) . .
O3 C8 C6 120.4(3) . .
O4 C8 Eu1 36.66(17) . 5_565
O3 C8 Eu1 87.4(2) . 5_565
C6 C8 Eu1 151.2(2) . 5_565
N3 Cu2 N3 180.000(1) 7_557 .
O3 Eu1 O3 82.12(14) . 2
O3 Eu1 O4 141.15(9) . 6_566
O3 Eu1 O4 110.87(10) 2 6_566
O3 Eu1 O4 110.87(10) . 5_565
O3 Eu1 O4 141.15(9) 2 5_565
O4 Eu1 O4 82.36(13) 6_566 5_565
O3 Eu1 O1W 146.38(9) . 2
O3 Eu1 O1W 76.88(10) 2 2
O4 Eu1 O1W 71.78(10) 6_566 2
O4 Eu1 O1W 73.03(9) 5_565 2
O3 Eu1 O1W 76.88(10) . .
O3 Eu1 O1W 146.38(9) 2 .
O4 Eu1 O1W 73.03(9) 6_566 .
O4 Eu1 O1W 71.78(10) 5_565 .
O1W Eu1 O1W 132.63(13) 2 .
O3 Eu1 O2W 80.73(9) . 2
O3 Eu1 O2W 75.16(9) 2 2
O4 Eu1 O2W 137.34(9) 6_566 2
O4 Eu1 O2W 71.40(9) 5_565 2
O1W Eu1 O2W 68.73(9) 2 2
O1W Eu1 O2W 125.80(9) . 2
O3 Eu1 O2W 75.16(9) . .
O3 Eu1 O2W 80.73(9) 2 .
O4 Eu1 O2W 71.40(9) 6_566 .
O4 Eu1 O2W 137.34(9) 5_565 .
O1W Eu1 O2W 125.80(9) 2 .
O1W Eu1 O2W 68.73(9) . .
O2W Eu1 O2W 147.89(11) 2 .
O3 Eu1 C8 143.48(9) . 6_566
O3 Eu1 C8 92.38(10) 2 6_566
O4 Eu1 C8 18.56(9) 6_566 6_566
O4 Eu1 C8 95.99(10) 5_565 6_566
O1W Eu1 C8 64.10(9) 2 6_566
O1W Eu1 C8 89.23(9) . 6_566
O2W Eu1 C8 132.80(8) 2 6_566
O2W Eu1 C8 68.32(9) . 6_566
O3 Eu1 C8 92.38(10) . 5_565
O3 Eu1 C8 143.48(9) 2 5_565
O4 Eu1 C8 95.99(10) 6_566 5_565
O4 Eu1 C8 18.56(9) 5_565 5_565
O1W Eu1 C8 89.23(9) 2 5_565
O1W Eu1 C8 64.10(9) . 5_565
O2W Eu1 C8 68.32(9) 2 5_565
O2W Eu1 C8 132.80(8) . 5_565
C8 Eu1 C8 111.83(14) 6_566 5_565
N2 N1 C1 105.3(3) . .
N3 N2 N1 108.6(3) . .
N2 N3 N4 110.6(3) . .
N2 N3 Cu2 122.5(2) . .
N4 N3 Cu2 124.9(3) . .
C1 N4 N3 103.8(3) . .
C8 O3 Eu1 173.9(2) . .
C8 O4 Eu1 124.8(2) . 5_565
Eu1 O1W H1A 121.0 . .
Eu1 O1W H1B 117.7 . .
H1A O1W H1B 111.5 . .
Eu1 O2W H2A 112.3 . .
Eu1 O2W H2B 107.5 . .
H2A O2W H2B 111.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N4 1.330(5) .
C1 N1 1.343(5) .
C1 C2 1.473(5) .
C2 C3 1.392(5) .
C2 C7 1.393(5) .
C3 C4 1.387(5) .
C3 H2 0.9300 .
C4 C5 1.383(5) .
C4 H3 0.9300 .
C5 C6 1.393(5) .
C5 H4 0.9300 .
C6 C7 1.384(5) .
C6 C8 1.499(5) .
C7 H1 0.9300 .
C8 O4 1.255(4) .
C8 O3 1.260(4) .
C8 Eu1 3.238(4) 5_565
Cu2 N3 1.872(3) 7_557
Cu2 N3 1.872(3) .
Eu1 O3 2.337(3) .
Eu1 O3 2.337(3) 2
Eu1 O4 2.354(3) 6_566
Eu1 O4 2.354(3) 5_565
Eu1 O1W 2.458(3) 2
Eu1 O1W 2.458(3) .
Eu1 O2W 2.525(3) 2
Eu1 O2W 2.525(3) .
Eu1 C8 3.238(4) 6_566
Eu1 C8 3.238(4) 5_565
N1 N2 1.328(4) .
N2 N3 1.316(5) .
N3 N4 1.343(4) .
O4 Eu1 2.354(3) 5_565
O1W H1A 0.8168 .
O1W H1B 0.8131 .
O2W H2A 0.8200 .
O2W H2B 0.8146 .
