#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:12:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180416 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/85/7208560.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_7208560
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 Sm'
_chemical_formula_sum            'C14 H17 N2 O9 Sm'
_chemical_formula_weight         507.65
_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                106.573(3)
_cell_angle_beta                 107.20
_cell_angle_gamma                110.615(2)
_cell_formula_units_Z            2
_cell_length_a                   9.630(3)
_cell_length_b                   10.182(3)
_cell_length_c                   10.687(3)
_cell_measurement_reflns_used    2635
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      2.2160
_cell_volume                     843.4(4)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5353
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.534
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_meas      1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0389P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                2581
_reflns_number_total             2858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25655j.txt
_cod_data_source_block           complex3
_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               7208560
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 0.33424(3) 0.06038(3) 0.38556(2) 0.01856(11) Uani 1 1 d .
O1 O 0.6563(5) 0.0727(6) -0.1824(4) 0.0461(12) Uani 1 1 d .
N1 N 0.7571(6) 0.3735(5) 0.4325(5) 0.0248(10) Uani 1 1 d .
C1 C 0.6363(7) 0.1541(7) -0.0847(6) 0.0276(13) Uani 1 1 d .
O2 O 0.5557(6) 0.2220(6) -0.1048(5) 0.0547(14) Uani 1 1 d .
N2 N 0.8213(7) 0.7065(6) 0.0013(6) 0.0481(15) Uani 1 1 d .
C2 C 0.7216(7) 0.1744(6) 0.0678(6) 0.0256(12) Uani 1 1 d .
O3 O 1.0663(5) 0.0058(4) 0.1874(4) 0.0275(9) Uani 1 1 d .
C3 C 0.8308(7) 0.1091(6) 0.0992(6) 0.0245(12) Uani 1 1 d .
H3 H 0.8452 0.0471 0.0240 0.029 Uiso 1 1 calc R
O4 O 1.1280(5) 0.1305(5) 0.4171(4) 0.0339(10) Uani 1 1 d .
C4 C 0.9139(7) 0.1398(6) 0.2424(6) 0.0223(12) Uani 1 1 d .
O5 O 0.6243(4) 0.1113(4) 0.4916(4) 0.0237(8) Uani 1 1 d .
C5 C 0.8887(6) 0.2228(6) 0.3522(5) 0.0226(12) Uani 1 1 d .
H5 H 0.9443 0.2374 0.4487 0.027 Uiso 1 1 calc R
O6 O 0.8662(5) 0.2072(5) 0.6723(4) 0.0364(10) Uani 1 1 d .
C6 C 0.7800(6) 0.2870(6) 0.3225(5) 0.0215(11) Uani 1 1 d .
O7 O 0.4228(5) 0.2826(5) 0.3538(5) 0.0456(12) Uani 1 1 d .
C7 C 0.6984(7) 0.2591(7) 0.1782(6) 0.0244(12) Uani 1 1 d .
H7 H 0.6245 0.2999 0.1555 0.029 Uiso 1 1 calc R
O8 O 0.4350(6) 0.4558(5) 0.2691(5) 0.0466(12) Uani 1 1 d .
C8 C 1.0402(6) 0.0884(6) 0.2838(6) 0.0238(12) Uani 1 1 d .
O9 O 0.4511(5) 0.2318(4) 0.6414(4) 0.0343(10) Uani 1 1 d .
C9 C 0.8240(7) 0.3828(6) 0.5767(5) 0.0235(12) Uani 1 1 d .
H9A H 0.7894 0.4445 0.6383 0.028 Uiso 1 1 calc R
H9B H 0.9462 0.4391 0.6195 0.028 Uiso 1 1 calc R
C10 C 0.7695(7) 0.2232(6) 0.5806(5) 0.0236(12) Uani 1 1 d .
C11 C 0.6876(7) 0.4772(6) 0.4108(6) 0.0264(12) Uani 1 1 d .
H11A H 0.7300 0.5240 0.3516 0.032 Uiso 1 1 calc R
H11B H 0.7284 0.5632 0.5068 0.032 Uiso 1 1 calc R
C12 C 0.4998(7) 0.3992(6) 0.3369(6) 0.0263(13) Uani 1 1 d .
C13 C 0.8965(9) 0.5993(9) -0.0189(8) 0.0541(19) Uani 1 1 d .
H13A H 0.9787 0.6233 0.0759 0.081 Uiso 1 1 calc R
H13B H 0.9502 0.6142 -0.0824 0.081 Uiso 1 1 calc R
H13C H 0.8096 0.4909 -0.0634 0.081 Uiso 1 1 calc R
C14 C 0.7344(10) 0.6831(11) 0.0939(10) 0.088(3) Uani 1 1 d .
H14A H 0.6167 0.6477 0.0380 0.133 Uiso 1 1 calc R
H14B H 0.7824 0.7817 0.1797 0.133 Uiso 1 1 calc R
H14C H 0.7469 0.6045 0.1249 0.133 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'
Sm Sm -0.1638 3.4418 '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
O1 Sm1 O7 91.00(18) 2_655 .
O1 Sm1 O4 130.89(14) 2_655 1_455
O7 Sm1 O4 82.25(15) . 1_455
O1 Sm1 O9 154.59(16) 2_655 .
O7 Sm1 O9 85.96(16) . .
O4 Sm1 O9 73.71(14) 1_455 .
O1 Sm1 O5 80.41(14) 2_655 .
O7 Sm1 O5 88.97(14) . .
O4 Sm1 O5 147.33(13) 1_455 .
O9 Sm1 O5 74.32(13) . .
O1 Sm1 O6 81.01(16) 2_655 2_656
O7 Sm1 O6 155.26(15) . 2_656
O4 Sm1 O6 85.41(15) 1_455 2_656
O9 Sm1 O6 111.00(13) . 2_656
O5 Sm1 O6 112.43(12) . 2_656
O1 Sm1 O5 95.56(14) 2_655 2_656
O7 Sm1 O5 153.07(15) . 2_656
O4 Sm1 O5 111.97(13) 1_455 2_656
O9 Sm1 O5 76.98(12) . 2_656
O5 Sm1 O5 66.57(13) . 2_656
O6 Sm1 O5 51.61(12) 2_656 2_656
O1 Sm1 O3 78.60(14) 2_655 1_455
O7 Sm1 O3 79.42(14) . 1_455
O4 Sm1 O3 52.30(12) 1_455 1_455
O9 Sm1 O3 125.29(13) . 1_455
O5 Sm1 O3 155.75(12) . 1_455
O6 Sm1 O3 76.07(12) 2_656 1_455
O5 Sm1 O3 127.48(12) 2_656 1_455
O1 Sm1 C8 105.04(15) 2_655 1_455
O7 Sm1 C8 76.83(16) . 1_455
O4 Sm1 C8 26.08(14) 1_455 1_455
O9 Sm1 C8 98.82(14) . 1_455
O5 Sm1 C8 164.75(14) . 1_455
O6 Sm1 C8 82.67(14) 2_656 1_455
O5 Sm1 C8 125.92(14) 2_656 1_455
O3 Sm1 C8 26.54(13) 1_455 1_455
O1 Sm1 C10 86.89(16) 2_655 2_656
O7 Sm1 C10 177.58(15) . 2_656
O4 Sm1 C10 100.03(15) 1_455 2_656
O9 Sm1 C10 95.44(14) . 2_656
O5 Sm1 C10 89.51(14) . 2_656
O6 Sm1 C10 25.25(14) 2_656 2_656
O5 Sm1 C10 26.40(13) 2_656 2_656
O3 Sm1 C10 101.31(14) 1_455 2_656
C8 Sm1 C10 104.86(15) 1_455 2_656
C1 O1 Sm1 169.4(4) . 2_655
C6 N1 C9 120.7(4) . .
C6 N1 C11 120.1(4) . .
C9 N1 C11 118.6(4) . .
O2 C1 O1 123.7(5) . .
O2 C1 C2 118.2(5) . .
O1 C1 C2 118.0(5) . .
C14 N2 C13 110.6(6) . .
C7 C2 C3 119.9(5) . .
C7 C2 C1 119.9(5) . .
C3 C2 C1 120.1(5) . .
C8 O3 Sm1 90.2(3) . 1_655
C4 C3 C2 117.7(5) . .
C4 C3 H3 121.2 . .
C2 C3 H3 121.2 . .
C8 O4 Sm1 97.2(3) . 1_655
C5 C4 C3 122.1(5) . .
C5 C4 C8 117.6(5) . .
C3 C4 C8 120.3(5) . .
C10 O5 Sm1 140.4(4) . .
C10 O5 Sm1 91.7(3) . 2_656
Sm1 O5 Sm1 113.43(13) . 2_656
C4 C5 C6 120.6(5) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C10 O6 Sm1 95.4(3) . 2_656
N1 C6 C7 121.7(5) . .
N1 C6 C5 121.0(4) . .
C7 C6 C5 117.3(5) . .
C12 O7 Sm1 166.4(4) . .
C2 C7 C6 122.2(5) . .
C2 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
O4 C8 O3 118.8(5) . .
O4 C8 C4 119.9(5) . .
O3 C8 C4 121.2(5) . .
O4 C8 Sm1 56.7(3) . 1_655
O3 C8 Sm1 63.2(3) . 1_655
C4 C8 Sm1 167.3(4) . 1_655
N1 C9 C10 114.0(4) . .
N1 C9 H9A 108.8 . .
C10 C9 H9A 108.8 . .
N1 C9 H9B 108.8 . .
C10 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
O6 C10 O5 121.1(5) . .
O6 C10 C9 119.0(5) . .
O5 C10 C9 119.9(5) . .
O6 C10 Sm1 59.4(3) . 2_656
O5 C10 Sm1 61.9(3) . 2_656
C9 C10 Sm1 174.2(3) . 2_656
N1 C11 C12 115.0(5) . .
N1 C11 H11A 108.5 . .
C12 C11 H11A 108.5 . .
N1 C11 H11B 108.5 . .
C12 C11 H11B 108.5 . .
H11A C11 H11B 107.5 . .
O8 C12 O7 124.6(6) . .
O8 C12 C11 118.1(5) . .
O7 C12 C11 117.3(5) . .
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
Sm1 O1 2.255(4) 2_655
Sm1 O7 2.283(4) .
Sm1 O4 2.413(4) 1_455
Sm1 O9 2.421(4) .
Sm1 O5 2.476(4) .
Sm1 O6 2.482(4) 2_656
Sm1 O5 2.535(3) 2_656
Sm1 O3 2.557(4) 1_455
Sm1 C8 2.865(6) 1_455
Sm1 C10 2.872(6) 2_656
O1 C1 1.245(7) .
O1 Sm1 2.255(4) 2_655
N1 C6 1.381(7) .
N1 C9 1.445(6) .
N1 C11 1.470(7) .
C1 O2 1.221(7) .
C1 C2 1.507(7) .
N2 C14 1.490(9) .
N2 C13 1.509(8) .
C2 C7 1.377(7) .
C2 C3 1.439(8) .
O3 C8 1.280(6) .
O3 Sm1 2.557(4) 1_655
C3 C4 1.381(7) .
C3 H3 0.9500 .
O4 C8 1.269(6) .
O4 Sm1 2.413(4) 1_655
C4 C5 1.378(7) .
C4 C8 1.487(7) .
O5 C10 1.277(6) .
O5 Sm1 2.535(3) 2_656
C5 C6 1.423(7) .
C5 H5 0.9500 .
O6 C10 1.231(7) .
O6 Sm1 2.482(4) 2_656
C6 C7 1.397(7) .
O7 C12 1.255(7) .
C7 H7 0.9500 .
O8 C12 1.213(6) .
C8 Sm1 2.865(6) 1_655
C9 C10 1.538(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 Sm1 2.872(6) 2_656
C11 C12 1.520(8) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
