#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:22 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180416 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/85/7208559.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_7208559
loop_
_publ_author_name
'Ma, Jie'
'Jiang, Fei-Long'
'Chen, Lian'
'Wu, Ming-Yan'
'Zhang, Shu-Quan'
'Xiong, Ke-cai'
'Han, Dong'
'Hong, Mao-Chun'
_publ_section_title
;
 Structure and photoluminescent properties of lanthanide coordination
 polymers based on two isomers of iminodiacetic acid substituted
 isophthalate and terephthalate ligands
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              6055
_journal_paper_doi               10.1039/c2ce25655j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C14 H17 N2 O9 Tb'
_chemical_formula_sum            'C14 H17 N2 O9 Tb'
_chemical_formula_weight         516.22
_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                106.388(6)
_cell_angle_beta                 107.720(5)
_cell_angle_gamma                110.452(2)
_cell_formula_units_Z            2
_cell_length_a                   9.642(6)
_cell_length_b                   10.142(7)
_cell_length_c                   10.654(7)
_cell_measurement_reflns_used    1055
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4642
_cell_measurement_theta_min      2.5078
_cell_volume                     837.1(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.1500
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Scxmini CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6600
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    4.277
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                3433
_reflns_number_total             3812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25655j.txt
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208559
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
Tb1 Tb 1.16364(3) 0.43928(2) 0.11371(2) 0.02141(9) Uani 1 1 d .
O1 O 0.9459(6) 0.2792(6) 0.6077(4) 0.0549(13) Uani 1 1 d .
N1 N 0.7403(5) 0.1272(5) 0.0666(4) 0.0280(9) Uani 1 1 d .
C1 C 0.7188(6) 0.2157(5) 0.1790(5) 0.0246(10) Uani 1 1 d .
O2 O 0.8418(5) 0.4283(5) 0.6841(4) 0.0454(11) Uani 1 1 d .
N2 N 0.3228(7) 0.2054(6) 0.5019(6) 0.0514(14) Uani 1 1 d .
C2 C 0.8005(6) 0.2418(6) 0.3231(5) 0.0286(11) Uani 1 1 d .
H2 H 0.8739 0.2001 0.3463 0.034 Uiso 1 1 calc R
O3 O 0.4297(4) 0.4915(4) 0.3120(4) 0.0305(8) Uani 1 1 d .
C3 C 0.7765(6) 0.3277(6) 0.4335(5) 0.0270(10) Uani 1 1 d .
O4 O 0.3663(5) 0.3674(5) 0.0814(4) 0.0360(9) Uani 1 1 d .
C4 C 0.6677(6) 0.3881(6) 0.4010(5) 0.0289(11) Uani 1 1 d .
H4 H 0.6514 0.4474 0.4764 0.035 Uiso 1 1 calc R
O5 O 1.0751(5) 0.2207(5) 0.1456(5) 0.0489(11) Uani 1 1 d .
C5 C 0.5839(6) 0.3608(6) 0.2579(5) 0.0266(10) Uani 1 1 d .
O6 O 1.0680(5) 0.0450(5) 0.2274(5) 0.0516(12) Uani 1 1 d .
C6 C 0.6083(6) 0.2751(6) 0.1464(5) 0.0262(10) Uani 1 1 d .
H6 H 0.5498 0.2570 0.0485 0.031 Uiso 1 1 calc R
O7 O 0.8787(4) 0.3914(4) 0.0114(4) 0.0277(7) Uani 1 1 d .
C7 C 0.8635(6) 0.3476(6) 0.5865(5) 0.0298(11) Uani 1 1 d .
O8 O 0.6353(5) 0.2995(5) -0.1705(4) 0.0424(10) Uani 1 1 d .
C8 C 0.4541(6) 0.4105(6) 0.2143(5) 0.0267(10) Uani 1 1 d .
O9 O 1.0443(5) 0.2687(4) -0.1378(4) 0.0377(9) Uani 1 1 d .
C9 C 0.8111(6) 0.0261(6) 0.0889(6) 0.0294(11) Uani 1 1 d .
H9A H 0.7692 -0.0608 -0.0073 0.035 Uiso 1 1 calc R
H9B H 0.7712 -0.0199 0.1496 0.035 Uiso 1 1 calc R
C10 C 0.9991(6) 0.1049(5) 0.1617(5) 0.0270(10) Uani 1 1 d .
C11 C 0.6746(6) 0.1205(5) -0.0768(5) 0.0253(10) Uani 1 1 d .
H11A H 0.5522 0.0657 -0.1204 0.030 Uiso 1 1 calc R
H11B H 0.7078 0.0579 -0.1392 0.030 Uiso 1 1 calc R
C12 C 0.7315(6) 0.2801(6) -0.0787(5) 0.0240(10) Uani 1 1 d .
C13 C 0.2383(10) 0.1832(11) 0.5951(11) 0.087(3) Uani 1 1 d .
H13A H 0.3154 0.1949 0.6873 0.131 Uiso 1 1 calc R
H13B H 0.1425 0.0784 0.5440 0.131 Uiso 1 1 calc R
H13C H 0.2010 0.2617 0.6156 0.131 Uiso 1 1 calc R
C14 C 0.3973(9) 0.1011(8) 0.4823(8) 0.0597(19) Uani 1 1 d .
H14A H 0.4762 0.1218 0.5782 0.090 Uiso 1 1 calc R
H14B H 0.4552 0.1203 0.4228 0.090 Uiso 1 1 calc R
H14C H 0.3101 -0.0080 0.4329 0.090 Uiso 1 1 calc 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'
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'
Tb Tb -0.1723 4.1537 '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'
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
O2 Tb1 O5 90.67(18) 2_766 .
O2 Tb1 O9 154.49(16) 2_766 .
O5 Tb1 O9 85.54(16) . .
O2 Tb1 O4 130.69(13) 2_766 1_655
O5 Tb1 O4 82.60(15) . 1_655
O9 Tb1 O4 73.85(13) . 1_655
O2 Tb1 O7 80.22(14) 2_766 .
O5 Tb1 O7 88.49(13) . .
O9 Tb1 O7 74.47(13) . .
O4 Tb1 O7 147.63(12) 1_655 .
O2 Tb1 O8 81.53(16) 2_766 2_765
O5 Tb1 O8 154.84(15) . 2_765
O9 Tb1 O8 111.41(14) . 2_765
O4 Tb1 O8 84.51(15) 1_655 2_765
O7 Tb1 O8 113.40(12) . 2_765
O2 Tb1 O7 96.28(14) 2_766 2_765
O5 Tb1 O7 152.59(14) . 2_765
O9 Tb1 O7 76.81(13) . 2_765
O4 Tb1 O7 111.66(13) 1_655 2_765
O7 Tb1 O7 66.79(13) . 2_765
O8 Tb1 O7 52.54(12) 2_765 2_765
O2 Tb1 O3 78.10(13) 2_766 1_655
O5 Tb1 O3 79.34(14) . 1_655
O9 Tb1 O3 125.60(12) . 1_655
O4 Tb1 O3 52.62(12) 1_655 1_655
O7 Tb1 O3 154.92(12) . 1_655
O8 Tb1 O3 75.66(12) 2_765 1_655
O7 Tb1 O3 128.03(12) 2_765 1_655
O2 Tb1 C8 104.74(15) 2_766 1_655
O5 Tb1 C8 77.35(15) . 1_655
O9 Tb1 C8 99.03(14) . 1_655
O4 Tb1 C8 26.16(13) 1_655 1_655
O7 Tb1 C8 164.94(13) . 1_655
O8 Tb1 C8 81.56(14) 2_765 1_655
O7 Tb1 C8 125.69(13) 2_765 1_655
O3 Tb1 C8 26.70(12) 1_655 1_655
O2 Tb1 C12 87.39(15) 2_766 2_765
O5 Tb1 C12 177.73(14) . 2_765
O9 Tb1 C12 95.71(14) . 2_765
O4 Tb1 C12 99.57(14) 1_655 2_765
O7 Tb1 C12 90.02(12) . 2_765
O8 Tb1 C12 25.74(13) 2_765 2_765
O7 Tb1 C12 26.86(12) 2_765 2_765
O3 Tb1 C12 101.39(13) 1_655 2_765
C8 Tb1 C12 104.29(14) 1_655 2_765
C1 N1 C11 120.5(4) . .
C1 N1 C9 120.0(4) . .
C11 N1 C9 119.0(4) . .
C2 C1 N1 121.5(4) . .
C2 C1 C6 118.6(4) . .
N1 C1 C6 119.9(4) . .
C7 O2 Tb1 168.7(4) . 2_766
C14 N2 C13 111.1(6) . .
C3 C2 C1 121.1(4) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C8 O3 Tb1 89.5(3) . 1_455
C2 C3 C4 120.1(4) . .
C2 C3 C7 118.8(4) . .
C4 C3 C7 121.0(4) . .
C8 O4 Tb1 96.6(3) . 1_455
C5 C4 C3 119.3(4) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C10 O5 Tb1 167.0(4) . .
C4 C5 C6 120.8(4) . .
C4 C5 C8 121.6(4) . .
C6 C5 C8 117.5(4) . .
C5 C6 C1 120.1(4) . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C12 O7 Tb1 140.7(3) . .
C12 O7 Tb1 90.7(3) . 2_765
Tb1 O7 Tb1 113.21(13) . 2_765
O1 C7 O2 123.9(5) . .
O1 C7 C3 118.8(4) . .
O2 C7 C3 117.3(4) . .
C12 O8 Tb1 95.7(3) . 2_765
O4 C8 O3 120.3(4) . .
O4 C8 C5 119.9(4) . .
O3 C8 C5 119.8(4) . .
O4 C8 Tb1 57.3(2) . 1_455
O3 C8 Tb1 63.8(2) . 1_455
C5 C8 Tb1 168.2(3) . 1_455
N1 C9 C10 115.3(4) . .
N1 C9 H9A 108.5 . .
C10 C9 H9A 108.5 . .
N1 C9 H9B 108.5 . .
C10 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
O5 C10 O6 123.4(5) . .
O5 C10 C9 118.2(4) . .
O6 C10 C9 118.3(5) . .
N1 C11 C12 114.1(4) . .
N1 C11 H11A 108.7 . .
C12 C11 H11A 108.7 . .
N1 C11 H11B 108.7 . .
C12 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
O8 C12 O7 120.8(5) . .
O8 C12 C11 119.1(4) . .
O7 C12 C11 120.1(4) . .
O8 C12 Tb1 58.6(3) . 2_765
O7 C12 Tb1 62.4(3) . 2_765
C11 C12 Tb1 173.4(3) . 2_765
N2 C13 H13A 109.5 . .
N2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N2 C14 H14A 109.5 . .
N2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O2 2.221(4) 2_766
Tb1 O5 2.245(4) .
Tb1 O9 2.369(4) .
Tb1 O4 2.395(4) 1_655
Tb1 O7 2.433(4) .
Tb1 O8 2.436(4) 2_765
Tb1 O7 2.519(3) 2_765
Tb1 O3 2.539(4) 1_655
Tb1 C8 2.828(5) 1_655
Tb1 C12 2.842(5) 2_765
O1 C7 1.237(6) .
N1 C1 1.399(6) .
N1 C11 1.437(6) .
N1 C9 1.449(6) .
C1 C2 1.392(7) .
C1 C6 1.400(6) .
O2 C7 1.251(6) .
O2 Tb1 2.221(4) 2_766
N2 C14 1.475(8) .
N2 C13 1.480(9) .
C2 C3 1.387(7) .
C2 H2 0.9500 .
O3 C8 1.271(6) .
O3 Tb1 2.539(4) 1_455
C3 C4 1.394(7) .
C3 C7 1.505(7) .
O4 C8 1.255(6) .
O4 Tb1 2.395(4) 1_455
C4 C5 1.382(7) .
C4 H4 0.9500 .
O5 C10 1.239(6) .
C5 C6 1.397(7) .
C5 C8 1.501(6) .
O6 C10 1.240(6) .
C6 H6 0.9500 .
O7 C12 1.284(6) .
O7 Tb1 2.519(3) 2_765
O8 C12 1.240(6) .
O8 Tb1 2.436(4) 2_765
C8 Tb1 2.828(5) 1_455
C9 C10 1.519(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C11 C12 1.526(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 Tb1 2.842(5) 2_765
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
