#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/08/7220809.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_7220809
loop_
_publ_author_name
'Jia, Jia'
'Xu, Jianing'
'Wang, Shengyan'
'Wang, Pengcheng'
'Gao, Lijuan'
'Yu, Miao'
'Fan, Yong'
'Wang, Li'
_publ_section_title
;
 Lanthanide coordination polymers constructed from
 5-(1H-tetrazol-5-yl)isophthalic acid ligand: white light emission and
 color tuning
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              6030
_journal_paper_doi               10.1039/C5CE00823A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C9 H13 N4 Nd O9'
_chemical_formula_weight         465.47
_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_block_doi                 10.5517/cc13jd78
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-11 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                116.667(4)
_cell_angle_beta                 107.471(4)
_cell_angle_gamma                95.656(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9987(6)
_cell_length_b                   9.8130(6)
_cell_length_c                   10.4856(6)
_cell_measurement_temperature    293(2)
_cell_volume                     674.77(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3855
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    3.907
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             454
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2403
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0273
_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)+(0.0487P)²+0.5767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                2312
_reflns_number_total             2403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00823a2.cif
_cod_data_source_block           j
_cod_depositor_comments
'Adding full bibliography for 7220808--7220812.cif.'
_cod_original_cell_volume        674.77(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220809
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
H9 H -0.024(6) 0.144(10) 0.961(10) 0.08(3) Uiso 1 1 d D
H10 H 0.140(9) 0.118(10) 1.030(6) 0.080 Uiso 1 1 d D
H1 H 0.554(3) 0.117(7) 0.936(7) 0.052(19) Uiso 1 1 d D
H5 H 0.596(4) 0.274(7) 0.813(5) 0.033(14) Uiso 1 1 d D
H4 H -0.179(8) 0.113(8) 0.586(4) 0.06(2) Uiso 1 1 d D
H2 H 0.426(10) -0.017(3) 0.846(7) 0.07(2) Uiso 1 1 d D
H3 H -0.189(9) 0.052(8) 0.668(7) 0.041(17) Uiso 1 1 d .
H7 H 0.471(10) 0.354(8) 1.151(8) 0.06(2) Uiso 1 1 d .
H8 H 0.425(9) 0.473(4) 1.120(7) 0.06(2) Uiso 1 1 d D
H6 H 0.486(6) 0.243(6) 0.664(6) 0.015(11) Uiso 1 1 d .
Nd1 Nd 0.20940(2) 0.20478(2) 0.805453(19) 0.01337(10) Uani 1 1 d .
O1 O 0.1322(4) 0.2131(3) 0.5739(3) 0.0202(6) Uani 1 1 d .
O2 O -0.1270(4) 0.0838(3) 0.3656(3) 0.0201(6) Uani 1 1 d .
O3 O -0.1584(4) 0.5382(3) 0.0926(3) 0.0218(6) Uani 1 1 d .
O6 O 0.4386(4) 0.3815(4) 1.0749(3) 0.0246(6) Uani 1 1 d D
O5 O 0.4908(4) 0.2747(4) 0.7605(4) 0.0247(6) Uani 1 1 d D
O7 O 0.4405(4) 0.0802(4) 0.9034(4) 0.0280(7) Uani 1 1 d D
O9 O -0.1277(4) 0.1246(4) 0.6746(3) 0.0212(6) Uani 1 1 d D
O8 O 0.0757(4) 0.1279(4) 0.9547(4) 0.0258(7) Uani 1 1 d D
N4 N 0.5231(5) 0.7243(4) 0.7157(4) 0.0192(7) Uani 1 1 d .
N3 N 0.6641(5) 0.8514(4) 0.7725(4) 0.0208(7) Uani 1 1 d .
N2 N 0.6516(5) 0.8890(4) 0.6663(4) 0.0208(7) Uani 1 1 d .
N1 N 0.5035(5) 0.7883(4) 0.5357(4) 0.0200(7) Uani 1 1 d .
C1 C 0.4287(5) 0.6888(4) 0.5712(4) 0.0147(7) Uani 1 1 d .
C2 C 0.2633(5) 0.5555(4) 0.4649(4) 0.0148(7) Uani 1 1 d .
C7 C 0.1471(5) 0.5456(4) 0.3302(4) 0.0147(7) Uani 1 1 d .
H7A H 0.1738 0.6231 0.3058 0.018 Uiso 1 1 calc R
C6 C -0.0100(5) 0.4187(4) 0.2319(4) 0.0137(7) Uani 1 1 d .
C5 C -0.0505(5) 0.3020(5) 0.2676(4) 0.0161(7) Uani 1 1 d .
H5A H -0.1530 0.2159 0.1999 0.019 Uiso 1 1 calc R
C4 C 0.0617(5) 0.3139(4) 0.4040(4) 0.0144(7) Uani 1 1 d .
C3 C 0.2183(5) 0.4418(4) 0.5030(4) 0.0158(7) Uani 1 1 d .
H3A H 0.2931 0.4509 0.5951 0.019 Uiso 1 1 calc R
C8 C 0.0200(5) 0.1956(4) 0.4508(4) 0.0138(7) Uani 1 1 d .
C9 C -0.1395(5) 0.4098(5) 0.0877(4) 0.0156(7) Uani 1 1 d .
O4 O -0.2205(4) 0.2740(3) -0.0289(3) 0.0202(6) Uani 1 1 d .
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'
Nd Nd -0.1943 3.0179 '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
O1 Nd1 O3 83.59(10) . 2_566
O1 Nd1 O2 84.75(10) . 2_556
O3 Nd1 O2 155.89(10) 2_566 2_556
O1 Nd1 O8 142.41(10) . .
O3 Nd1 O8 94.24(10) 2_566 .
O2 Nd1 O8 82.36(10) 2_556 .
O1 Nd1 O9 71.30(10) . .
O3 Nd1 O9 81.13(10) 2_566 .
O2 Nd1 O9 75.15(10) 2_556 .
O8 Nd1 O9 71.29(10) . .
O1 Nd1 O6 134.35(10) . .
O3 Nd1 O6 70.52(10) 2_566 .
O2 Nd1 O6 131.14(10) 2_556 .
O8 Nd1 O6 78.20(10) . .
O9 Nd1 O6 136.28(10) . .
O1 Nd1 O5 68.84(10) . .
O3 Nd1 O5 97.60(10) 2_566 .
O2 Nd1 O5 97.75(10) 2_556 .
O8 Nd1 O5 147.92(10) . .
O9 Nd1 O5 139.99(10) . .
O6 Nd1 O5 77.87(10) . .
O1 Nd1 O7 127.75(11) . .
O3 Nd1 O7 135.23(10) 2_566 .
O2 Nd1 O7 67.69(10) 2_556 .
O8 Nd1 O7 78.62(11) . .
O9 Nd1 O7 134.60(10) . .
O6 Nd1 O7 64.74(10) . .
O5 Nd1 O7 71.98(11) . .
C8 O1 Nd1 152.9(3) . .
C8 O2 Nd1 136.2(2) . 2_556
C9 O3 Nd1 156.7(3) . 2_566
Nd1 O6 H7 125(4) . .
Nd1 O6 H8 115(5) . .
H7 O6 H8 105(6) . .
Nd1 O5 H5 122(4) . .
Nd1 O5 H6 121(3) . .
H5 O5 H6 107(5) . .
Nd1 O7 H1 124(5) . .
Nd1 O7 H2 117(5) . .
H1 O7 H2 102(6) . .
Nd1 O9 H4 121(5) . .
Nd1 O9 H3 122(5) . .
H4 O9 H3 101(6) . .
Nd1 O8 H9 122(6) . .
Nd1 O8 H10 122(5) . .
H9 O8 H10 112(8) . .
C1 N4 N3 105.1(3) . .
N2 N3 N4 109.0(3) . .
N3 N2 N1 110.2(3) . .
C1 N1 N2 104.1(3) . .
N4 C1 N1 111.7(3) . .
N4 C1 C2 123.5(3) . .
N1 C1 C2 124.8(3) . .
C7 C2 C3 119.6(3) . .
C7 C2 C1 120.8(3) . .
C3 C2 C1 119.6(3) . .
C2 C7 C6 119.7(3) . .
C2 C7 H7A 120.1 . .
C6 C7 H7A 120.1 . .
C5 C6 C7 120.4(3) . .
C5 C6 C9 119.7(3) . .
C7 C6 C9 119.9(3) . .
C4 C5 C6 120.1(4) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C5 C4 C3 119.3(4) . .
C5 C4 C8 122.2(3) . .
C3 C4 C8 118.5(3) . .
C2 C3 C4 120.8(4) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
O1 C8 O2 123.4(4) . .
O1 C8 C4 117.8(3) . .
O2 C8 C4 118.8(3) . .
O4 C9 O3 124.8(4) . .
O4 C9 C6 117.2(3) . .
O3 C9 C6 118.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.360(3) .
Nd1 O3 2.391(3) 2_566
Nd1 O2 2.456(3) 2_556
Nd1 O8 2.463(3) .
Nd1 O9 2.482(3) .
Nd1 O6 2.494(3) .
Nd1 O5 2.527(3) .
Nd1 O7 2.529(3) .
O1 C8 1.255(5) .
O2 C8 1.273(5) .
O2 Nd1 2.456(3) 2_556
O3 C9 1.264(5) .
O3 Nd1 2.391(3) 2_566
O6 H7 0.92(8) .
O6 H8 0.84(2) .
O5 H5 0.86(2) .
O5 H6 0.90(5) .
O7 H1 0.84(2) .
O7 H2 0.84(2) .
O9 H4 0.84(2) .
O9 H3 0.79(6) .
O8 H9 0.85(2) .
O8 H10 0.86(2) .
N4 C1 1.332(5) .
N4 N3 1.354(5) .
N3 N2 1.303(5) .
N2 N1 1.355(5) .
N1 C1 1.340(5) .
C1 C2 1.473(5) .
C2 C7 1.392(6) .
C2 C3 1.394(5) .
C7 C6 1.398(5) .
C7 H7A 0.9300 .
C6 C5 1.394(5) .
C6 C9 1.513(5) .
C5 C4 1.387(6) .
C5 H5A 0.9300 .
C4 C3 1.401(5) .
C4 C8 1.494(5) .
C3 H3A 0.9300 .
C9 O4 1.258(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H6 N1 0.90(5) 2.01(5) 2.898(5) 170(4) 2_666
O6 H8 O5 0.84(2) 2.13(3) 2.914(5) 155(6) 2_667
O6 H7 N4 0.92(8) 1.87(8) 2.775(5) 167(6) 2_667
O9 H3 N2 0.79(6) 1.93(7) 2.719(5) 174(6) 1_445
O7 H2 N4 0.84(2) 2.61(4) 3.402(5) 157(7) 1_545
O7 H2 N3 0.84(2) 2.52(6) 3.102(5) 127(6) 1_545
O9 H4 O2 0.84(2) 2.37(4) 3.083(4) 143(6) .
O5 H5 O4 0.86(2) 1.85(3) 2.676(4) 160(5) 1_656
O7 H1 O4 0.84(2) 2.07(4) 2.845(4) 152(6) 1_656
O8 H10 N3 0.86(2) 2.06(3) 2.894(5) 165(8) 2_667
O7 H1 O4 0.84(2) 2.07(4) 2.845(4) 152(6) 1_656
O9 H4 O2 0.84(2) 2.37(4) 3.083(4) 143(6) .
