#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:31:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180014 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/08/7030856.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_7030856
loop_
_publ_author_name
'Chen, Wen-Bin'
'Li, Zhi-Xin'
'Yu, Xin-Wei'
'Yang, Meng'
'Qiu, Yan-Xuan'
'Dong, Wen'
'Sun, Ya-Qiu'
_publ_section_title
;
 Syntheses, structures and properties of 5-azotetrazolyl salicylic acid
 and its dilanthanide complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9090
_journal_page_last               9097
_journal_paper_doi               10.1039/c4dt00278d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C32 H46 N24 O26 Sm2'
_chemical_formula_weight         1483.65
_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                111.997(2)
_cell_angle_beta                 95.839(2)
_cell_angle_gamma                104.792(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6865(12)
_cell_length_b                   11.7997(14)
_cell_length_c                   13.1112(16)
_cell_measurement_reflns_used    5577
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.070
_cell_measurement_theta_min      1.72
_cell_volume                     1310.5(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      173(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0182
_diffrn_reflns_av_unetI/netI     0.0282
_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            10980
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             738.0
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0418P)²+0.7549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                5071
_reflns_number_total             5770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00278d2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7030851--7030857.cif.

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               7030856
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
Sm1 Sm 0.943845(16) 0.161113(14) 0.602172(12) 0.01199(7) Uani 1 1 d .
O7 O 1.1606(2) 0.0988(2) 0.53402(18) 0.0161(5) Uani 1 1 d .
O4 O 1.0169(2) 0.0318(2) 0.68794(18) 0.0155(4) Uani 1 1 d .
O10 O 1.1196(2) 0.2954(2) 0.78310(19) 0.0186(5) Uani 1 1 d .
O5 O 0.8842(3) 0.1163(2) 0.40550(18) 0.0175(5) Uani 1 1 d .
O9 O 1.0726(3) 0.3560(2) 0.58250(19) 0.0188(5) Uani 1 1 d .
O8 O 0.7448(3) 0.0621(2) 0.6701(2) 0.0253(6) Uani 1 1 d .
O13 O 0.2862(3) 0.1853(2) 0.3950(2) 0.0212(5) Uani 1 1 d .
O12 O 0.1794(3) 0.5535(2) 0.9104(2) 0.0258(5) Uani 1 1 d .
N7 N 1.1806(3) 0.1397(3) 1.1014(2) 0.0176(6) Uani 1 1 d .
C15 C 1.0942(3) -0.0392(3) 0.6852(3) 0.0127(6) Uani 1 1 d .
C14 C 1.1400(3) 0.0476(3) 0.8921(3) 0.0157(6) Uani 1 1 d .
H14 H 1.0776 0.0969 0.8880 0.019 Uiso 1 1 calc R
C9 C 1.1659(3) -0.0333(3) 0.7939(3) 0.0142(6) Uani 1 1 d .
N8 N 1.0962(3) 0.2028(3) 1.0925(2) 0.0167(5) Uani 1 1 d .
N12 N 1.1282(3) 0.2900(3) 1.2992(2) 0.0192(6) Uani 1 1 d .
C16 C 1.0765(3) 0.2813(3) 1.1973(3) 0.0153(6) Uani 1 1 d .
C13 C 1.2034(3) 0.0590(3) 0.9976(3) 0.0159(6) Uani 1 1 d .
C12 C 1.2947(4) -0.0137(3) 1.0030(3) 0.0186(7) Uani 1 1 d .
H12 H 1.3381 -0.0073 1.0741 0.022 Uiso 1 1 calc R
O11 O 0.9078(4) 0.2541(3) 0.9205(3) 0.0441(8) Uani 1 1 d .
C11 C 1.3224(4) -0.0950(3) 0.9057(3) 0.0190(7) Uani 1 1 d .
H11 H 1.3840 -0.1447 0.9103 0.023 Uiso 1 1 calc R
N9 N 0.9940(3) 0.3578(3) 1.2027(2) 0.0193(6) Uani 1 1 d .
N11 N 1.0772(3) 0.3762(3) 1.3705(2) 0.0226(6) Uani 1 1 d .
N10 N 0.9971(3) 0.4168(3) 1.3127(2) 0.0217(6) Uani 1 1 d .
C10 C 1.2603(4) -0.1048(3) 0.7999(3) 0.0169(6) Uani 1 1 d .
O6 O 1.2922(3) -0.1833(2) 0.7082(2) 0.0248(5) Uani 1 1 d .
H5 H 1.2471 -0.1825 0.6504 0.037 Uiso 1 1 calc R
O1 O 0.8628(2) 0.3311(2) 0.74177(18) 0.0164(5) Uani 1 1 d .
O2 O 0.7434(2) 0.2509(2) 0.56527(19) 0.0185(5) Uani 1 1 d .
O3 O 0.5622(3) 0.3486(2) 0.50830(19) 0.0214(5) Uani 1 1 d .
H4 H 0.6215 0.3066 0.5002 0.032 Uiso 1 1 calc R
C7 C 0.7648(3) 0.3270(3) 0.6693(3) 0.0146(6) Uani 1 1 d .
C6 C 0.6758(3) 0.4814(3) 0.8150(3) 0.0147(6) Uani 1 1 d .
H6 H 0.7444 0.4806 0.8718 0.018 Uiso 1 1 calc R
C1 C 0.6692(3) 0.4091(3) 0.7021(3) 0.0140(6) Uani 1 1 d .
C5 C 0.5822(3) 0.5554(3) 0.8459(3) 0.0153(6) Uani 1 1 d .
C2 C 0.5708(3) 0.4145(3) 0.6193(3) 0.0160(6) Uani 1 1 d .
C4 C 0.4852(4) 0.5600(3) 0.7616(3) 0.0219(7) Uani 1 1 d .
H2 H 0.4231 0.6116 0.7822 0.026 Uiso 1 1 calc R
C3 C 0.4790(4) 0.4908(3) 0.6500(3) 0.0221(7) Uani 1 1 d .
H3 H 0.4128 0.4944 0.5934 0.027 Uiso 1 1 calc R
N2 N 0.4997(3) 0.6739(3) 0.9908(2) 0.0169(5) Uani 1 1 d .
N1 N 0.5989(3) 0.6239(3) 0.9634(2) 0.0173(6) Uani 1 1 d .
C8 C 0.5227(3) 0.7449(3) 1.1079(3) 0.0153(6) Uani 1 1 d .
N6 N 0.6318(3) 0.7599(3) 1.1884(2) 0.0165(5) Uani 1 1 d .
N3 N 0.4303(3) 0.8053(3) 1.1507(2) 0.0180(6) Uani 1 1 d .
H1 H 0.3510 0.8081 1.1138 0.022 Uiso 1 1 calc R
N5 N 0.6042(3) 0.8341(3) 1.2847(2) 0.0170(5) Uani 1 1 d .
N4 N 0.4836(3) 0.8610(3) 1.2624(2) 0.0183(6) Uani 1 1 d .
H7 H 0.6790 0.0933 0.6832 0.022 Uiso 1 1 d R
H8 H 0.7211 -0.0090 0.6636 0.022 Uiso 1 1 d R
H9 H 1.0620 0.4236 0.6217 0.022 Uiso 1 1 d R
H10 H 1.0732 0.3540 0.5199 0.022 Uiso 1 1 d R
H17 H 1.2295 0.1081 0.5816 0.022 Uiso 1 1 d R
H18 H 1.1893 0.1379 0.4980 0.022 Uiso 1 1 d R
H19 H 1.1950 0.2837 0.7988 0.022 Uiso 1 1 d R
H20 H 1.1263 0.3709 0.8210 0.022 Uiso 1 1 d R
H15 H 0.3726 0.2245 0.4171 0.022 Uiso 1 1 d R
H16 H 0.2435 0.2132 0.3598 0.022 Uiso 1 1 d R
H21 H 0.2613 0.6032 0.9263 0.022 Uiso 1 1 d R
H22 H 0.1249 0.5756 0.8749 0.022 Uiso 1 1 d R
H23 H 0.8807 0.3191 0.9539 0.022 Uiso 1 1 d R
H24 H 0.9668 0.2762 0.8853 0.022 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'
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'
Sm Sm -0.1638 3.4418 '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
O4 Sm1 O5 128.95(7) . .
O4 Sm1 O8 69.49(8) . .
O5 Sm1 O8 114.40(9) . .
O4 Sm1 O9 134.20(8) . .
O5 Sm1 O9 72.97(8) . .
O8 Sm1 O9 145.39(8) . .
O4 Sm1 O10 68.57(8) . .
O5 Sm1 O10 145.93(8) . .
O8 Sm1 O10 98.85(9) . .
O9 Sm1 O10 75.44(8) . .
O4 Sm1 O1 110.00(7) . .
O5 Sm1 O1 119.01(7) . .
O8 Sm1 O1 69.67(8) . .
O9 Sm1 O1 77.32(7) . .
O10 Sm1 O1 64.76(7) . .
O4 Sm1 O2 144.73(8) . .
O5 Sm1 O2 69.83(7) . .
O8 Sm1 O2 75.46(8) . .
O9 Sm1 O2 76.16(8) . .
O10 Sm1 O2 114.31(7) . .
O1 Sm1 O2 51.77(7) . .
O4 Sm1 O7 69.04(7) . .
O5 Sm1 O7 78.01(7) . .
O8 Sm1 O7 133.63(8) . .
O9 Sm1 O7 80.46(8) . .
O10 Sm1 O7 84.55(7) . .
O1 Sm1 O7 145.66(7) . .
O2 Sm1 O7 144.49(7) . .
O4 Sm1 O7 66.53(7) . 2_756
O5 Sm1 O7 67.45(7) . 2_756
O8 Sm1 O7 71.48(7) . 2_756
O9 Sm1 O7 136.16(7) . 2_756
O10 Sm1 O7 134.60(7) . 2_756
O1 Sm1 O7 139.10(7) . 2_756
O2 Sm1 O7 106.04(7) . 2_756
O7 Sm1 O7 73.74(8) . 2_756
Sm1 O7 Sm1 106.26(8) . 2_756
Sm1 O7 H17 117.7 . .
Sm1 O7 H17 105.4 2_756 .
Sm1 O7 H18 107.9 . .
Sm1 O7 H18 110.0 2_756 .
H17 O7 H18 109.5 . .
C15 O4 Sm1 144.89(19) . .
Sm1 O10 H19 123.0 . .
Sm1 O10 H20 123.0 . .
H19 O10 H20 109.4 . .
C15 O5 Sm1 135.7(2) 2_756 .
Sm1 O9 H9 118.6 . .
Sm1 O9 H10 119.6 . .
H9 O9 H10 107.9 . .
Sm1 O8 H7 120.1 . .
Sm1 O8 H8 126.1 . .
H7 O8 H8 110.9 . .
H15 O13 H16 113.3 . .
H21 O12 H22 108.1 . .
N8 N7 C13 114.7(3) . .
O4 C15 O5 123.8(3) . 2_756
O4 C15 C9 118.4(3) . .
O5 C15 C9 117.8(3) 2_756 .
C9 C14 C13 121.6(3) . .
C9 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C14 C9 C10 119.3(3) . .
C14 C9 C15 118.0(3) . .
C10 C9 C15 122.7(3) . .
N7 N8 C16 112.8(3) . .
C16 N12 N11 105.0(3) . .
N12 C16 N9 111.5(3) . .
N12 C16 N8 128.3(3) . .
N9 C16 N8 120.1(3) . .
C12 C13 C14 118.9(3) . .
C12 C13 N7 116.7(3) . .
C14 C13 N7 124.4(3) . .
C11 C12 C13 120.4(3) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
H23 O11 H24 106.1 . .
C12 C11 C10 120.6(3) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C16 N9 N10 104.7(3) . .
N10 N11 N12 109.2(3) . .
N11 N10 N9 109.6(3) . .
O6 C10 C11 118.4(3) . .
O6 C10 C9 122.4(3) . .
C11 C10 C9 119.2(3) . .
C10 O6 H5 109.5 . .
C7 O1 Sm1 94.24(18) . .
C7 O2 Sm1 93.18(18) . .
C2 O3 H4 109.5 . .
O1 C7 O2 120.8(3) . .
O1 C7 C1 120.7(3) . .
O2 C7 C1 118.4(3) . .
C1 C6 C5 120.6(3) . .
C1 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C1 C2 119.0(3) . .
C6 C1 C7 120.6(3) . .
C2 C1 C7 120.3(3) . .
C6 C5 C4 119.4(3) . .
C6 C5 N1 115.2(3) . .
C4 C5 N1 125.4(3) . .
O3 C2 C1 121.5(3) . .
O3 C2 C3 117.9(3) . .
C1 C2 C3 120.6(3) . .
C3 C4 C5 120.7(3) . .
C3 C4 H2 119.6 . .
C5 C4 H2 119.6 . .
C4 C3 C2 119.7(3) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
N1 N2 C8 113.0(3) . .
N2 N1 C5 114.6(3) . .
N3 C8 N6 111.9(3) . .
N3 C8 N2 120.7(3) . .
N6 C8 N2 127.4(3) . .
N5 N6 C8 104.3(3) . .
C8 N3 N4 105.0(3) . .
C8 N3 H1 127.5 . .
N4 N3 H1 127.5 . .
N4 N5 N6 109.6(3) . .
N5 N4 N3 109.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O4 2.402(2) .
Sm1 O5 2.405(2) .
Sm1 O8 2.419(2) .
Sm1 O9 2.440(2) .
Sm1 O10 2.454(2) .
Sm1 O1 2.518(2) .
Sm1 O2 2.524(2) .
Sm1 O7 2.535(2) .
Sm1 O7 2.750(2) 2_756
O7 Sm1 2.750(2) 2_756
O7 H17 0.8200 .
O7 H18 0.7988 .
O4 C15 1.252(4) .
O10 H19 0.7987 .
O10 H20 0.8225 .
O5 C15 1.274(4) 2_756
O9 H9 0.8107 .
O9 H10 0.8128 .
O8 H7 0.8159 .
O8 H8 0.7806 .
O13 H15 0.8068 .
O13 H16 0.7977 .
O12 H21 0.8084 .
O12 H22 0.8206 .
N7 N8 1.262(4) .
N7 C13 1.415(4) .
C15 O5 1.274(4) 2_756
C15 C9 1.489(4) .
C14 C9 1.378(4) .
C14 C13 1.398(4) .
C14 H14 0.9500 .
C9 C10 1.408(4) .
N8 C16 1.403(4) .
N12 C16 1.335(4) .
N12 N11 1.338(4) .
C16 N9 1.338(4) .
C13 C12 1.395(5) .
C12 C11 1.379(5) .
C12 H12 0.9500 .
O11 H23 0.8512 .
O11 H24 0.8218 .
C11 C10 1.405(5) .
C11 H11 0.9500 .
N9 N10 1.340(4) .
N11 N10 1.321(4) .
C10 O6 1.337(4) .
O6 H5 0.8400 .
O1 C7 1.251(4) .
O2 C7 1.280(4) .
O3 C2 1.351(4) .
O3 H4 0.8400 .
C7 C1 1.486(4) .
C6 C1 1.389(4) .
C6 C5 1.402(4) .
C6 H6 0.9500 .
C1 C2 1.401(4) .
C5 C4 1.402(5) .
C5 N1 1.414(4) .
C2 C3 1.405(5) .
C4 C3 1.369(5) .
C4 H2 0.9500 .
C3 H3 0.9500 .
N2 N1 1.265(4) .
N2 C8 1.406(4) .
C8 N3 1.324(4) .
C8 N6 1.342(4) .
N6 N5 1.338(4) .
N3 N4 1.340(4) .
N3 H1 0.8800 .
N5 N4 1.320(4) .
