#------------------------------------------------------------------------------
#$Date: 2016-03-27 07:21:35 +0300 (Sun, 27 Mar 2016) $
#$Revision: 180553 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/54/4505461.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_4505461
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 Gd N8 O8'
_chemical_formula_sum            'C16 H16 Cu Gd N8 O8'
_chemical_formula_weight         669.17
_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                 115.3890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0425(19)
_cell_length_b                   15.1600(18)
_cell_length_c                   9.2883(11)
_cell_measurement_reflns_used    1839
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      1.94
_cell_volume                     2040.8(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5088
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.330
_exptl_absorpt_correction_T_max  0.4109
_exptl_absorpt_correction_T_min  0.3567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1300.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0279P)²+18.4179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                1755
_reflns_number_total             1839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200856e_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4505461
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 0.0846(3) 0.2625(3) 0.1516(5) 0.0201(9) Uani 1 1 d .
C2 C 0.1126(3) 0.2553(3) 0.3150(5) 0.0204(9) Uani 1 1 d .
H2 H 0.1159 0.3054 0.3750 0.019(12) Uiso 1 1 calc R
C3 C 0.1356(3) 0.1735(3) 0.3890(5) 0.0217(9) Uani 1 1 d .
C4 C 0.1277(4) 0.0984(3) 0.2974(6) 0.0311(11) Uani 1 1 d .
H4 H 0.1420 0.0434 0.3461 0.020(12) Uiso 1 1 calc R
C5 C 0.0985(4) 0.1053(3) 0.1341(6) 0.0340(12) Uani 1 1 d .
H5 H 0.0927 0.0548 0.0736 0.041(16) Uiso 1 1 calc R
C6 C 0.0780(3) 0.1873(3) 0.0605(5) 0.0260(10) Uani 1 1 d .
H6 H 0.0599 0.1920 -0.0487 0.026(13) Uiso 1 1 calc R
C7 C 0.1704(3) 0.1642(3) 0.5637(5) 0.0228(9) Uani 1 1 d .
C8 C 0.0621(3) 0.3497(3) 0.0687(5) 0.0207(9) Uani 1 1 d .
Cu1 Cu 0.2500 0.2500 1.0000 0.0404(3) Uani 1 2 d S
Gd1 Gd 0.0000 0.531184(19) 0.2500 0.01757(12) Uani 1 2 d S
N1 N 0.1647(3) 0.2254(3) 0.6617(5) 0.0277(9) Uani 1 1 d .
N2 N 0.2080(3) 0.1889(3) 0.8071(5) 0.0279(9) Uani 1 1 d .
N3 N 0.2378(3) 0.1093(3) 0.7958(5) 0.0291(9) Uani 1 1 d .
N4 N 0.2148(3) 0.0927(3) 0.6425(5) 0.0262(9) Uani 1 1 d .
O3 O 0.0460(2) 0.4154(2) 0.1354(4) 0.0264(7) Uani 1 1 d .
O4 O 0.0607(2) 0.3532(2) -0.0677(4) 0.0274(7) Uani 1 1 d .
O1W O -0.1259(2) 0.5956(2) 0.2980(4) 0.0285(7) Uani 1 1 d .
H1A H -0.1383 0.5715 0.3660 0.043 Uiso 1 1 d R
H1B H -0.1400 0.6480 0.2910 0.043 Uiso 1 1 d R
O2W O 0.1551(2) 0.4847(2) 0.4609(4) 0.0246(7) Uani 1 1 d .
H2A H 0.1836 0.4716 0.4094 0.037 Uiso 1 1 d R
H2B H 0.1819 0.5223 0.5279 0.037 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'
Gd Gd -0.1653 3.9035 '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
C6 C1 C2 120.2(4) . .
C6 C1 C8 118.2(4) . .
C2 C1 C8 121.7(4) . .
C3 C2 C1 120.2(4) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 119.5(4) . .
C2 C3 C7 121.5(4) . .
C4 C3 C7 119.0(4) . .
C5 C4 C3 120.4(4) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 120.3(5) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C1 119.5(4) . .
C5 C6 H6 120.3 . .
C1 C6 H6 120.3 . .
N1 C7 N4 111.7(4) . .
N1 C7 C3 125.5(4) . .
N4 C7 C3 122.8(4) . .
O3 C8 O4 123.0(4) . .
O3 C8 C1 120.2(4) . .
O4 C8 C1 116.8(4) . .
N2 Cu1 N2 180.000(1) 7_557 .
O3 Gd1 O3 82.25(16) . 2
O3 Gd1 O4 141.23(12) . 6_566
O3 Gd1 O4 110.43(11) 2 6_566
O3 Gd1 O4 110.43(11) . 5_565
O3 Gd1 O4 141.23(12) 2 5_565
O4 Gd1 O4 82.95(16) 6_566 5_565
O3 Gd1 O1W 76.70(11) . 2
O3 Gd1 O1W 146.12(12) 2 2
O4 Gd1 O1W 73.33(11) 6_566 2
O4 Gd1 O1W 71.92(12) 5_565 2
O3 Gd1 O1W 146.12(12) . .
O3 Gd1 O1W 76.70(11) 2 .
O4 Gd1 O1W 71.92(12) 6_566 .
O4 Gd1 O1W 73.33(11) 5_565 .
O1W Gd1 O1W 133.04(16) 2 .
O3 Gd1 O2W 80.50(11) . 2
O3 Gd1 O2W 75.16(11) 2 2
O4 Gd1 O2W 137.57(11) 6_566 2
O4 Gd1 O2W 71.38(11) 5_565 2
O1W Gd1 O2W 125.90(11) 2 2
O1W Gd1 O2W 68.68(11) . 2
O3 Gd1 O2W 75.16(11) . .
O3 Gd1 O2W 80.50(11) 2 .
O4 Gd1 O2W 71.38(11) 6_566 .
O4 Gd1 O2W 137.57(11) 5_565 .
O1W Gd1 O2W 68.68(11) 2 .
O1W Gd1 O2W 125.90(11) . .
O2W Gd1 O2W 147.54(14) 2 .
C7 N1 N2 104.0(4) . .
N3 N2 N1 110.2(4) . .
N3 N2 Cu1 122.5(3) . .
N1 N2 Cu1 125.3(3) . .
N2 N3 N4 108.4(4) . .
N3 N4 C7 105.7(4) . .
C8 O3 Gd1 173.8(3) . .
C8 O4 Gd1 125.6(3) . 5_565
Gd1 O1W H1A 116.8 . .
Gd1 O1W H1B 126.3 . .
H1A O1W H1B 109.9 . .
Gd1 O2W H2A 103.2 . .
Gd1 O2W H2B 114.8 . .
H2A O2W H2B 112.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.397(6) .
C1 C2 1.391(6) .
C1 C8 1.494(6) .
C2 C3 1.389(6) .
C2 H2 0.9300 .
C3 C4 1.393(7) .
C3 C7 1.479(6) .
C4 C5 1.386(7) .
C4 H4 0.9300 .
C5 C6 1.388(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N1 1.330(6) .
C7 N4 1.332(6) .
C8 O3 1.257(5) .
C8 O4 1.259(5) .
Cu1 N2 1.867(4) 7_557
Cu1 N2 1.867(4) .
Gd1 O3 2.330(3) .
Gd1 O3 2.330(3) 2
Gd1 O4 2.340(3) 6_566
Gd1 O4 2.340(3) 5_565
Gd1 O1W 2.450(3) 2
Gd1 O1W 2.450(3) .
Gd1 O2W 2.519(3) 2
Gd1 O2W 2.519(3) .
N1 N2 1.346(5) .
N2 N3 1.319(6) .
N3 N4 1.333(6) .
O4 Gd1 2.340(3) 5_565
O1W H1A 0.8235 .
O1W H1B 0.8211 .
O2W H2A 0.8158 .
O2W H2B 0.8165 .
