#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:47:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180518 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/87/7218729.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_7218729
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            'C16 H17 N12 Nd O10'
_chemical_formula_weight         681.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 105.746(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2248(7)
_cell_length_b                   14.2682(6)
_cell_length_c                   10.0232(4)
_cell_measurement_reflns_used    3581
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.61
_cell_volume                     2233.28(16)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8855
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1348.0
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.050(2)
_refine_ls_extinction_coef       0.00013(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   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+5.4729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                3835
_reflns_number_total             5133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra09951f2.cif
_cod_data_source_block           4
_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      Cc
_cod_database_code               7218729
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'
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
Nd1 Nd 0.18733(7) 0.026254(18) 0.77860(10) 0.02527(10) Uani 1 1 d .
O1 O 0.1479(7) 0.0863(6) 0.4249(11) 0.040(2) Uani 1 1 d .
O2 O 0.1543(6) 0.1606(7) 0.6224(9) 0.0345(19) Uani 1 1 d .
O3 O 0.1555(7) 0.3445(8) 0.6176(10) 0.058(3) Uani 1 1 d .
H2 H 0.1704 0.2932 0.6526 0.087 Uiso 1 1 calc R
O4 O 0.2233(6) -0.0915(6) 0.6368(11) 0.040(2) Uani 1 1 d .
O5 O 0.2309(6) -0.1549(7) 0.4395(9) 0.043(2) Uani 1 1 d .
O6 O 0.2371(7) -0.3349(9) 0.4224(10) 0.062(3) Uani 1 1 d .
H5 H 0.2289 -0.2813 0.3923 0.094 Uiso 1 1 calc R
O7 O 0.0455(8) -0.0212(6) 0.6037(14) 0.045(3) Uani 1 1 d .
O8 O 0.0585(7) 0.0948(7) 0.8383(9) 0.053(3) Uani 1 1 d .
O9 O 0.3162(8) -0.0341(7) 0.9518(13) 0.046(3) Uani 1 1 d .
O10 O 0.3229(5) 0.0811(6) 0.7274(9) 0.0362(19) Uani 1 1 d .
C1 C 0.1249(7) 0.2495(9) 0.4166(12) 0.029(2) Uani 1 1 d .
C2 C 0.1299(8) 0.3360(10) 0.4783(13) 0.039(3) Uani 1 1 d .
C3 C 0.1138(7) 0.4184(7) 0.3964(11) 0.051(3) Uani 1 1 d .
H3 H 0.1213 0.4770 0.4386 0.061 Uiso 1 1 calc R
C4 C 0.0869(7) 0.4115(7) 0.2543(9) 0.048(2) Uani 1 1 d .
H4 H 0.0759 0.4654 0.2002 0.058 Uiso 1 1 calc R
C5 C 0.0763(7) 0.3248(8) 0.1925(11) 0.039(2) Uani 1 1 d .
C6 C 0.0948(8) 0.2461(10) 0.2693(13) 0.036(3) Uani 1 1 d .
H6 H 0.0877 0.1882 0.2250 0.043 Uiso 1 1 calc R
C7 C 0.1420(8) 0.1582(9) 0.4934(14) 0.030(3) Uani 1 1 d .
C8 C -0.0142(6) 0.3642(6) -0.1661(8) 0.0331(18) Uani 1 1 d .
C9 C 0.2674(6) -0.2501(8) 0.6385(12) 0.022(2) Uani 1 1 d .
C10 C 0.2634(7) -0.3326(9) 0.5583(12) 0.035(2) Uani 1 1 d .
C11 C 0.2882(8) -0.4171(8) 0.6216(12) 0.062(3) Uani 1 1 d .
H11 H 0.2852 -0.4710 0.5683 0.074 Uiso 1 1 calc R
C12 C 0.3167(7) -0.4224(7) 0.7596(10) 0.060(3) Uani 1 1 d .
H12 H 0.3341 -0.4800 0.8014 0.072 Uiso 1 1 calc R
C13 C 0.3209(7) -0.3429(10) 0.8417(12) 0.052(3) Uani 1 1 d .
C14 C 0.2949(7) -0.2563(9) 0.7791(13) 0.033(3) Uani 1 1 d .
H14 H 0.2965 -0.2031 0.8333 0.040 Uiso 1 1 calc R
C15 C 0.2376(8) -0.1609(9) 0.5703(12) 0.024(3) Uani 1 1 d .
C16 C 0.3906(6) -0.3182(8) 1.2002(9) 0.044(2) Uani 1 1 d .
N1 N 0.0451(6) 0.3078(7) 0.0443(10) 0.039(2) Uani 1 1 d .
N2 N 0.0134(4) 0.3805(4) -0.0231(5) 0.0355(14) Uani 1 1 d .
N3 N -0.0557(5) 0.4316(5) -0.2516(7) 0.0408(18) Uani 1 1 d .
N4 N -0.0708(8) 0.3935(9) -0.3701(14) 0.049(3) Uani 1 1 d .
N5 N -0.0411(7) 0.3087(9) -0.3588(10) 0.044(3) Uani 1 1 d .
N6 N 0.0000(7) 0.2816(9) -0.2333(11) 0.048(3) Uani 1 1 d .
N7 N 0.3542(5) -0.3621(6) 0.9842(8) 0.0588(19) Uani 1 1 d .
N8 N 0.3544(6) -0.2928(7) 1.0534(10) 0.050(3) Uani 1 1 d .
N9 N 0.4325(5) -0.3957(6) 1.2575(9) 0.049(2) Uani 1 1 d .
N10 N 0.4541(8) -0.3802(10) 1.4031(16) 0.062(4) Uani 1 1 d .
N11 N 0.4251(7) -0.2966(8) 1.4188(12) 0.048(3) Uani 1 1 d .
N12 N 0.3885(6) -0.2586(9) 1.2935(11) 0.052(3) Uani 1 1 d .
H7 H 0.0130 -0.0308 0.6465 0.078 Uiso 1 1 d R
H8 H 0.0319 0.0237 0.5514 0.078 Uiso 1 1 d R
H10 H 0.0186 0.0618 0.8106 0.078 Uiso 1 1 d R
H13 H 0.3587 0.0004 0.9602 0.078 Uiso 1 1 d R
H15 H 0.3097 -0.0451 1.0250 0.078 Uiso 1 1 d R
H16 H 0.3588 0.0433 0.7397 0.078 Uiso 1 1 d R
H17 H 0.3384 0.1321 0.7590 0.078 Uiso 1 1 d R
H9 H 0.0692 0.1056 0.9183 0.078 Uiso 1 1 d R
H1 H 0.4534 -0.2622 1.4951 0.078 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'
Nd Nd -0.1943 3.0179 '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 Nd1 O1 92.43(15) . 2
O4 Nd1 O5 149.5(4) . 2
O1 Nd1 O5 100.4(3) 2 2
O4 Nd1 O2 102.6(3) . .
O1 Nd1 O2 151.3(3) 2 .
O5 Nd1 O2 78.76(15) 2 .
O4 Nd1 O9 82.9(4) . .
O1 Nd1 O9 69.5(4) 2 .
O5 Nd1 O9 76.1(3) 2 .
O2 Nd1 O9 135.9(3) . .
O4 Nd1 O10 74.2(3) . .
O1 Nd1 O10 137.1(3) 2 .
O5 Nd1 O10 77.7(3) 2 .
O2 Nd1 O10 71.1(3) . .
O9 Nd1 O10 68.5(4) . .
O4 Nd1 O8 140.4(4) . .
O1 Nd1 O8 74.7(3) 2 .
O5 Nd1 O8 70.0(3) 2 .
O2 Nd1 O8 78.2(3) . .
O9 Nd1 O8 124.3(4) . .
O10 Nd1 O8 139.00(18) . .
O4 Nd1 O7 74.1(4) . .
O1 Nd1 O7 84.4(4) 2 .
O5 Nd1 O7 134.3(3) 2 .
O2 Nd1 O7 76.7(3) . .
O9 Nd1 O7 144.3(2) . .
O10 Nd1 O7 127.7(3) . .
O8 Nd1 O7 67.6(4) . .
C7 O1 Nd1 164.8(9) . 2_554
C7 O2 Nd1 125.9(9) . .
C2 O3 H2 109.5 . .
C15 O4 Nd1 172.5(8) . .
C15 O5 Nd1 131.1(9) . 2_554
C10 O6 H5 109.5 . .
Nd1 O7 H7 106.5 . .
Nd1 O7 H8 105.3 . .
H7 O7 H8 112.7 . .
Nd1 O8 H10 109.9 . .
Nd1 O8 H9 110.5 . .
H10 O8 H9 114.1 . .
Nd1 O9 H13 112.5 . .
Nd1 O9 H15 115.0 . .
H13 O9 H15 109.9 . .
Nd1 O10 H16 114.2 . .
Nd1 O10 H17 113.4 . .
H16 O10 H17 115.0 . .
C2 C1 C6 117.3(11) . .
C2 C1 C7 124.7(12) . .
C6 C1 C7 117.8(11) . .
O3 C2 C1 120.7(12) . .
O3 C2 C3 118.8(12) . .
C1 C2 C3 120.4(11) . .
C4 C3 C2 119.9(10) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 119.8(10) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C6 C5 C4 120.8(10) . .
C6 C5 N1 113.9(11) . .
C4 C5 N1 125.3(10) . .
C5 C6 C1 121.6(12) . .
C5 C6 H6 119.2 . .
C1 C6 H6 119.2 . .
O1 C7 O2 125.0(13) . .
O1 C7 C1 117.4(12) . .
O2 C7 C1 117.4(12) . .
N3 C8 N2 120.0(8) . .
N3 C8 N6 114.4(8) . .
N2 C8 N6 125.5(9) . .
C14 C9 C10 119.0(11) . .
C14 C9 C15 120.9(11) . .
C10 C9 C15 120.0(11) . .
O6 C10 C11 115.5(11) . .
O6 C10 C9 124.1(12) . .
C11 C10 C9 120.4(11) . .
C12 C11 C10 120.3(11) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 120.9(10) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C14 119.6(10) . .
C12 C13 N7 112.6(10) . .
C14 C13 N7 127.8(13) . .
C9 C14 C13 119.8(12) . .
C9 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
O4 C15 O5 120.9(12) . .
O4 C15 C9 121.7(11) . .
O5 C15 C9 117.3(11) . .
N12 C16 N9 110.3(9) . .
N12 C16 N8 119.1(10) . .
N9 C16 N8 130.4(9) . .
N2 N1 C5 112.7(8) . .
N1 N2 C8 112.3(7) . .
N4 N3 C8 103.1(9) . .
N3 N4 N5 110.2(12) . .
N4 N5 N6 116.0(12) . .
N5 N6 C8 96.1(10) . .
N8 N7 C13 111.3(10) . .
N7 N8 C16 108.1(9) . .
C16 N9 N10 105.4(9) . .
N11 N10 N9 105.6(12) . .
N10 N11 N12 109.7(12) . .
N10 N11 H1 118.2 . .
N12 N11 H1 123.7 . .
C16 N12 N11 108.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4 2.373(9) .
Nd1 O1 2.376(9) 2
Nd1 O5 2.419(10) 2
Nd1 O2 2.440(9) .
Nd1 O9 2.481(13) .
Nd1 O10 2.516(8) .
Nd1 O8 2.522(10) .
Nd1 O7 2.577(12) .
O1 C7 1.253(16) .
O1 Nd1 2.376(9) 2_554
O2 C7 1.254(16) .
O3 C2 1.350(16) .
O3 H2 0.8200 .
O4 C15 1.251(15) .
O5 C15 1.289(15) .
O5 Nd1 2.419(10) 2_554
O6 C10 1.313(16) .
O6 H5 0.8200 .
O7 H7 0.7768 .
O7 H8 0.8197 .
O8 H10 0.7874 .
O8 H9 0.7886 .
O9 H13 0.8329 .
O9 H15 0.7852 .
O10 H16 0.7782 .
O10 H17 0.8064 .
C1 C2 1.374(19) .
C1 C6 1.425(18) .
C1 C7 1.501(18) .
C2 C3 1.416(17) .
C3 C4 1.375(14) .
C3 H3 0.9300 .
C4 C5 1.373(16) .
C4 H4 0.9300 .
C5 C6 1.348(17) .
C5 N1 1.454(14) .
C6 H6 0.9300 .
C8 N3 1.341(11) .
C8 N2 1.400(9) .
C8 N6 1.407(15) .
C9 C14 1.361(18) .
C9 C10 1.417(17) .
C9 C15 1.463(17) .
C10 C11 1.371(17) .
C11 C12 1.336(15) .
C11 H11 0.9300 .
C12 C13 1.392(18) .
C12 H12 0.9300 .
C13 C14 1.399(17) .
C13 N7 1.409(13) .
C14 H14 0.9300 .
C16 N12 1.272(15) .
C16 N9 1.342(12) .
C16 N8 1.474(13) .
N1 N2 1.268(11) .
N3 N4 1.269(15) .
N4 N5 1.296(18) .
N5 N6 1.312(16) .
N7 N8 1.208(12) .
N9 N10 1.422(17) .
N10 N11 1.307(17) .
N11 N12 1.349(15) .
N11 H1 0.9191 .
