#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:47:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180518 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/87/7218727.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_7218727
loop_
_publ_author_name
'Chen, Wen-Bin'
'Li, Zhi-Xin'
'Ouyang, Zhi-Jian'
'Lin, Wen-Ning'
'Yang, Liu'
'Dong, Wen'
_publ_section_title
;
 Syntheses, Supramolecular Structures, Magnetic and Photochromic
 Properties of Six Lanthanide Complexes Based on 5-Azotetrazolyl Salicylic
 Acid Ligand
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA09951F
_journal_year                    2014
_chemical_formula_sum            'C32 H46 Er2 N24 O26'
_chemical_formula_weight         1517.45
_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                110.523(6)
_cell_angle_beta                 94.782(7)
_cell_angle_gamma                105.108(7)
_cell_formula_units_Z            1
_cell_length_a                   9.7064(14)
_cell_length_b                   12.0080(17)
_cell_length_c                   12.7434(18)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.22
_cell_volume                     1317.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20387
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             750.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00011(1)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0261P)²+1.2180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                5600
_reflns_number_total             6112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra09951f2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218727
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
Er1 Er 0.973876(12) 0.702262(11) 0.619475(9) 0.02223(5) Uani 1 1 d .
N1 N 0.5939(3) 1.1246(2) 0.9590(2) 0.0295(5) Uani 1 1 d .
N2 N 0.4944(3) 1.1730(2) 0.9856(2) 0.0297(5) Uani 1 1 d .
N3 N 0.6180(2) 1.2516(2) 1.1843(2) 0.0280(5) Uani 1 1 d .
N4 N 0.5856(3) 1.3189(2) 1.2809(2) 0.0312(5) Uani 1 1 d .
N5 N 0.4657(3) 1.3451(2) 1.2578(2) 0.0328(5) Uani 1 1 d .
N6 N 0.4170(3) 1.2956(2) 1.1452(2) 0.0321(5) Uani 1 1 d .
N7 N 0.8204(3) 0.3679(2) -0.08419(19) 0.0301(5) Uani 1 1 d .
N8 N 0.9072(3) 0.3063(2) -0.08061(19) 0.0295(5) Uani 1 1 d .
N9 N 1.0044(3) 0.1567(2) -0.1990(2) 0.0341(5) Uani 1 1 d .
N10 N 0.9941(3) 0.1006(2) -0.3108(2) 0.0385(6) Uani 1 1 d .
N11 N 0.9093(3) 0.1419(2) -0.3635(2) 0.0385(6) Uani 1 1 d .
H2 H 0.8879 0.1183 -0.4364 0.046 Uiso 1 1 calc R
N12 N 0.8609(3) 0.2248(2) -0.28909(19) 0.0329(5) Uani 1 1 d .
C1 C 0.6766(3) 0.9177(2) 0.7032(2) 0.0243(5) Uani 1 1 d .
C2 C 0.5736(3) 0.9130(3) 0.6168(2) 0.0283(6) Uani 1 1 d .
C3 C 0.4762(3) 0.9817(3) 0.6441(3) 0.0375(7) Uani 1 1 d .
H3 H 0.4085 0.9788 0.5863 0.045 Uiso 1 1 calc R
C4 C 0.4798(3) 1.0526(3) 0.7544(3) 0.0354(7) Uani 1 1 d .
H4 H 0.4154 1.0988 0.7719 0.043 Uiso 1 1 calc R
C5 C 0.5804(3) 1.0564(3) 0.8420(2) 0.0279(6) Uani 1 1 d .
C6 C 0.6790(3) 0.9897(2) 0.8149(2) 0.0253(5) Uani 1 1 d .
H6 H 0.7474 0.9939 0.8729 0.030 Uiso 1 1 calc R
C7 C 0.7807(3) 0.8444(2) 0.6747(2) 0.0245(5) Uani 1 1 d .
C8 C 0.5132(3) 1.2390(3) 1.1033(2) 0.0267(6) Uani 1 1 d .
C9 C 0.8382(3) 0.5277(2) 0.2277(2) 0.0230(5) Uani 1 1 d .
C10 C 0.7436(3) 0.5990(3) 0.2234(2) 0.0291(6) Uani 1 1 d .
C11 C 0.6791(3) 0.5903(3) 0.1178(3) 0.0355(7) Uani 1 1 d .
H11 H 0.6168 0.6367 0.1144 0.043 Uiso 1 1 calc R
C12 C 0.7068(3) 0.5143(3) 0.0195(2) 0.0337(6) Uani 1 1 d .
H12 H 0.6630 0.5092 -0.0504 0.040 Uiso 1 1 calc R
C13 C 0.8002(3) 0.4439(3) 0.0225(2) 0.0275(6) Uani 1 1 d .
C14 C 0.8644(3) 0.4516(3) 0.1273(2) 0.0260(5) Uani 1 1 d .
H14 H 0.9261 0.4045 0.1297 0.031 Uiso 1 1 calc R
C15 C 0.9091(3) 0.5301(2) 0.3371(2) 0.0226(5) Uani 1 1 d .
C16 C 0.9218(3) 0.2321(3) -0.1889(2) 0.0272(6) Uani 1 1 d .
O1 O 0.8778(2) 0.85108(18) 0.75018(16) 0.0279(4) Uani 1 1 d .
O2 O 0.7700(2) 0.77414(19) 0.57194(16) 0.0318(4) Uani 1 1 d .
O3 O 0.5657(2) 0.8451(2) 0.50643(17) 0.0410(5) Uani 1 1 d .
H1 H 0.6317 0.8137 0.5001 0.062 Uiso 1 1 calc R
O4 O 0.9802(2) 0.45631(18) 0.33458(16) 0.0293(4) Uani 1 1 d .
O5 O 0.8937(2) 0.60873(19) 0.42819(16) 0.0314(4) Uani 1 1 d .
O6 O 0.7109(3) 0.6735(2) 0.31589(18) 0.0446(6) Uani 1 1 d .
H5 H 0.7541 0.6714 0.3730 0.067 Uiso 1 1 calc R
O7 O 0.7663(2) 0.5835(2) 0.6564(2) 0.0431(6) Uani 1 1 d .
H7 H 0.7553 0.5085 0.6441 0.065 Uiso 1 1 d R
H8 H 0.6902 0.6003 0.6690 0.065 Uiso 1 1 d R
O8 O 1.1300(2) 0.80462(19) 0.79619(16) 0.0290(4) Uani 1 1 d .
H9 H 1.2077 0.7833 0.7928 0.044 Uiso 1 1 d R
H10 H 1.1524 0.8839 0.8148 0.044 Uiso 1 1 d R
O9 O 1.1928(2) 0.6821(2) 0.56152(17) 0.0368(5) Uani 1 1 d .
H13 H 1.2108 0.6215 0.5736 0.055 Uiso 1 1 d R
H15 H 1.1845 0.6677 0.4906 0.055 Uiso 1 1 d R
O10 O 1.0785(2) 0.88479(19) 0.58965(17) 0.0327(4) Uani 1 1 d .
H17 H 1.1670 0.9020 0.6168 0.049 Uiso 1 1 d R
H16 H 1.0556 0.9509 0.6196 0.049 Uiso 1 1 d R
O11 O 0.1791(2) 0.05232(19) 0.90408(19) 0.0500(6) Uani 1 1 d G
H18 H 0.1300 0.0809 0.8749 0.075 Uiso 1 1 d G
H19 H 0.2688 0.0974 0.9208 0.075 Uiso 1 1 d G
O12 O 0.8941(3) 0.75255(17) 0.9253(2) 0.0812(10) Uani 1 1 d G
H20 H 0.9489 0.8273 0.9663 0.122 Uiso 1 1 d G
H21 H 0.8861 0.7597 0.8571 0.122 Uiso 1 1 d G
O13 O 0.6979(2) 0.34216(18) 0.63188(15) 0.0473(6) Uani 1 1 d G
H22 H 0.7436 0.3115 0.6685 0.071 Uiso 1 1 d G
H23 H 0.6126 0.2918 0.6012 0.071 Uiso 1 1 d G
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'
Er Er -0.2586 4.9576 '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
O5 Er1 O4 102.80(7) . 2_766
O5 Er1 O8 160.85(7) . .
O4 Er1 O8 75.38(7) 2_766 .
O5 Er1 O7 92.93(8) . .
O4 Er1 O7 68.84(7) 2_766 .
O8 Er1 O7 103.82(8) . .
O5 Er1 O10 86.51(7) . .
O4 Er1 O10 145.07(7) 2_766 .
O8 Er1 O10 84.97(7) . .
O7 Er1 O10 145.15(7) . .
O5 Er1 O9 80.49(7) . .
O4 Er1 O9 73.56(7) 2_766 .
O8 Er1 O9 80.75(7) . .
O7 Er1 O9 139.28(8) . .
O10 Er1 O9 74.99(8) . .
O5 Er1 O1 125.07(6) . .
O4 Er1 O1 119.78(7) 2_766 .
O8 Er1 O1 69.60(6) . .
O7 Er1 O1 74.00(7) . .
O10 Er1 O1 77.94(7) . .
O9 Er1 O1 141.20(7) . .
O5 Er1 O2 72.26(6) . .
O4 Er1 O2 140.87(7) 2_766 .
O8 Er1 O2 121.34(6) . .
O7 Er1 O2 72.63(7) . .
O10 Er1 O2 74.06(7) . .
O9 Er1 O2 139.55(7) . .
O1 Er1 O2 52.83(6) . .
O5 Er1 C7 98.80(7) . .
O4 Er1 C7 135.01(7) 2_766 .
O8 Er1 C7 95.42(7) . .
O7 Er1 C7 71.09(7) . .
O10 Er1 C7 74.57(7) . .
O9 Er1 C7 149.54(8) . .
O1 Er1 C7 26.29(7) . .
O2 Er1 C7 26.54(7) . .
N2 N1 C5 115.3(2) . .
N1 N2 C8 112.7(2) . .
C8 N3 N4 104.3(2) . .
N5 N4 N3 109.6(2) . .
N4 N5 N6 109.6(2) . .
N5 N6 C8 103.9(2) . .
N8 N7 C13 115.7(2) . .
N7 N8 C16 113.0(2) . .
N10 N9 C16 104.4(2) . .
N11 N10 N9 108.7(2) . .
N10 N11 N12 111.0(2) . .
N10 N11 H2 124.5 . .
N12 N11 H2 124.5 . .
C16 N12 N11 103.3(2) . .
C6 C1 C2 118.9(2) . .
C6 C1 C7 120.6(2) . .
C2 C1 C7 120.5(2) . .
O3 C2 C3 117.9(3) . .
O3 C2 C1 121.9(2) . .
C3 C2 C1 120.2(3) . .
C4 C3 C2 120.4(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 120.1(3) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 119.6(3) . .
C6 C5 N1 114.9(2) . .
C4 C5 N1 125.5(2) . .
C1 C6 C5 120.8(3) . .
C1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
O1 C7 O2 119.6(2) . .
O1 C7 C1 121.7(2) . .
O2 C7 C1 118.8(2) . .
O1 C7 Er1 58.82(13) . .
O2 C7 Er1 60.78(13) . .
C1 C7 Er1 179.1(2) . .
N3 C8 N6 112.6(2) . .
N3 C8 N2 127.4(2) . .
N6 C8 N2 120.0(2) . .
C14 C9 C10 119.2(2) . .
C14 C9 C15 118.2(2) . .
C10 C9 C15 122.6(2) . .
O6 C10 C11 117.4(3) . .
O6 C10 C9 123.1(2) . .
C11 C10 C9 119.4(3) . .
C12 C11 C10 120.3(3) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 120.9(3) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 119.2(3) . .
C14 C13 N7 124.7(3) . .
C12 C13 N7 116.1(2) . .
C9 C14 C13 121.0(3) . .
C9 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
O4 C15 O5 123.8(2) . .
O4 C15 C9 119.4(2) . .
O5 C15 C9 116.9(2) . .
N12 C16 N9 112.6(2) . .
N12 C16 N8 127.5(3) . .
N9 C16 N8 119.9(2) . .
C7 O1 Er1 94.89(15) . .
C7 O2 Er1 92.67(16) . .
C2 O3 H1 109.5 . .
C15 O4 Er1 151.79(18) . 2_766
C15 O5 Er1 144.18(17) . .
C10 O6 H5 109.5 . .
Er1 O7 H7 119.6 . .
Er1 O7 H8 128.7 . .
H7 O7 H8 110.6 . .
Er1 O8 H9 109.8 . .
Er1 O8 H10 109.5 . .
H9 O8 H10 109.1 . .
Er1 O9 H13 109.2 . .
Er1 O9 H15 109.4 . .
H13 O9 H15 109.5 . .
Er1 O10 H17 101.9 . .
Er1 O10 H16 122.3 . .
H17 O10 H16 106.8 . .
H18 O11 H19 110.5 . .
H20 O12 H21 98.3 . .
H22 O13 H23 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O5 2.2621(19) .
Er1 O4 2.3126(19) 2_766
Er1 O8 2.3233(19) .
Er1 O7 2.334(2) .
Er1 O10 2.338(2) .
Er1 O9 2.350(2) .
Er1 O1 2.4243(18) .
Er1 O2 2.4669(19) .
Er1 C7 2.823(3) .
N1 N2 1.262(3) .
N1 C5 1.402(4) .
N2 C8 1.399(4) .
N3 C8 1.326(4) .
N3 N4 1.330(3) .
N4 N5 1.319(3) .
N5 N6 1.333(3) .
N6 C8 1.334(3) .
N7 N8 1.266(3) .
N7 C13 1.410(3) .
N8 C16 1.398(3) .
N9 N10 1.327(3) .
N9 C16 1.340(4) .
N10 N11 1.314(4) .
N11 N12 1.329(3) .
N11 H2 0.8600 .
N12 C16 1.325(4) .
C1 C6 1.377(4) .
C1 C2 1.400(4) .
C1 C7 1.492(3) .
C2 O3 1.339(3) .
C2 C3 1.399(4) .
C3 C4 1.356(4) .
C3 H3 0.9300 .
C4 C5 1.401(4) .
C4 H4 0.9300 .
C5 C6 1.392(4) .
C6 H6 0.9300 .
C7 O1 1.255(3) .
C7 O2 1.263(3) .
C9 C14 1.376(4) .
C9 C10 1.418(4) .
C9 C15 1.490(4) .
C10 O6 1.328(3) .
C10 C11 1.393(4) .
C11 C12 1.362(4) .
C11 H11 0.9300 .
C12 C13 1.398(4) .
C12 H12 0.9300 .
C13 C14 1.387(4) .
C14 H14 0.9300 .
C15 O4 1.250(3) .
C15 O5 1.263(3) .
O3 H1 0.8200 .
O4 Er1 2.3126(19) 2_766
O6 H5 0.8200 .
O7 H7 0.8336 .
O7 H8 0.8290 .
O8 H9 0.8568 .
O8 H10 0.8568 .
O9 H13 0.8507 .
O9 H15 0.8509 .
O10 H17 0.8421 .
O10 H16 0.8471 .
O11 H18 0.7934 .
O11 H19 0.8598 .
O12 H20 0.8592 .
O12 H21 0.9013 .
O13 H22 0.8499 .
O13 H23 0.8500 .
