#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:22:24 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/52/7225259.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_7225259
loop_
_publ_author_name
'Du, Pei-Yao'
'Gu, Wen'
'Liu, Xin'
_publ_section_title
;
 Three types of lanthanide coordination polymers from 1D to 3D based on a
 tetracarboxylate ligand: synthesis, structural diversities and properties
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5140
_journal_paper_doi               10.1039/C6CE00600K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C19 H18 Er N3 O11'
_chemical_formula_weight         631.62
_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
_audit_update_record
;
2016-05-09 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                102.47(3)
_cell_angle_beta                 101.76(3)
_cell_angle_gamma                90.56(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9004(14)
_cell_length_b                   11.235(2)
_cell_length_c                   13.381(3)
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.59
_cell_volume                     990.1(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8102
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    4.312
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.334
_refine_diff_density_min         -2.110
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3475
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0239P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                2797
_reflns_number_total             3475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00600k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225253--7225260.cif.
;
_cod_original_cell_volume        990.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7225259
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
Er1 Er 0.89364(5) 0.10275(3) 0.84793(2) 0.00894(12) Uani 1 1 d .
O1 O 0.6636(8) 0.1648(5) 0.7106(4) 0.0129(13) Uani 1 1 d .
O2 O 0.6862(7) 0.2716(5) 0.8732(4) 0.0112(12) Uani 1 1 d .
C1 C 0.6256(11) 0.2614(7) 0.7752(5) 0.0085(17) Uani 1 1 d .
C2 C 0.5216(10) 0.3625(7) 0.7360(5) 0.0053(16) Uani 1 1 d U
C3 C 0.5391(10) 0.4785(7) 0.8011(5) 0.0065(16) Uani 1 1 d U
H3 H 0.5984 0.4889 0.8716 0.008 Uiso 1 1 calc R
C4 C 0.4702(11) 0.5789(7) 0.7632(5) 0.0094(18) Uani 1 1 d .
C5 C 0.3734(10) 0.5617(7) 0.6568(5) 0.0073(17) Uani 1 1 d U
H5 H 0.3242 0.6277 0.6299 0.009 Uiso 1 1 calc R
C6 C 0.3528(11) 0.4459(7) 0.5934(5) 0.0086(17) Uani 1 1 d .
C7 C 0.4280(11) 0.3458(7) 0.6302(5) 0.0102(18) Uani 1 1 d .
H7 H 0.4165 0.2690 0.5856 0.012 Uiso 1 1 calc R
C8 C 0.5067(10) 0.7074(7) 0.8301(5) 0.0057(16) Uani 1 1 d U
O3 O 0.6024(7) 0.7223(5) 0.9255(4) 0.0105(12) Uani 1 1 d .
O4 O 0.4440(8) 0.7925(5) 0.7892(4) 0.0131(13) Uani 1 1 d .
N1 N 0.2608(9) 0.4153(6) 0.4832(4) 0.0087(15) Uani 1 1 d .
N2 N 0.1948(9) 0.5051(6) 0.4451(4) 0.0078(15) Uani 1 1 d .
C9 C -0.1374(11) 0.6179(7) 0.1212(5) 0.0072(16) Uani 1 1 d U
O5 O -0.0873(7) 0.7281(5) 0.1554(3) 0.0104(12) Uani 1 1 d .
O6 O -0.2641(8) 0.5787(5) 0.0334(4) 0.0190(14) Uani 1 1 d .
H6 H -0.3164 0.5130 0.0338 0.028 Uiso 1 1 calc RD
C10 C -0.0598(11) 0.5220(7) 0.1772(5) 0.0066(17) Uani 1 1 d .
C11 C -0.0744(11) 0.3999(7) 0.1233(5) 0.0090(17) Uani 1 1 d .
H11 H -0.1373 0.3786 0.0530 0.011 Uiso 1 1 calc RD
C12 C 0.0043(10) 0.3105(7) 0.1740(5) 0.0065(17) Uani 1 1 d .
C13 C 0.0947(10) 0.3431(7) 0.2808(5) 0.0086(17) Uani 1 1 d .
H13 H 0.1473 0.2834 0.3155 0.010 Uiso 1 1 calc R
C14 C 0.1060(11) 0.4648(7) 0.3352(5) 0.0064(16) Uani 1 1 d U
C15 C 0.0330(10) 0.5562(7) 0.2833(5) 0.0111(18) Uani 1 1 d .
H15 H 0.0458 0.6378 0.3186 0.013 Uiso 1 1 calc R
C16 C -0.0037(11) 0.1809(7) 0.1174(5) 0.0078(17) Uani 1 1 d .
O7 O -0.0948(7) 0.1507(5) 0.0233(4) 0.0096(12) Uani 1 1 d U
O8 O 0.0787(7) 0.1035(5) 0.1680(4) 0.0111(12) Uani 1 1 d .
O9 O 0.5932(7) 0.0153(5) 0.8602(4) 0.0118(12) Uani 1 1 d .
H9A H 0.5496 0.0591 0.9112 0.018 Uiso 1 1 d R
H9B H 0.6109 -0.0568 0.8713 0.018 Uiso 1 1 d R
O10 O 1.2379(7) 0.0751(5) 0.9309(4) 0.0100(12) Uani 1 1 d .
H10A H 1.2452 0.0096 0.9577 0.015 Uiso 1 1 d R
H10B H 1.2853 0.1387 0.9823 0.015 Uiso 1 1 d R
O11 O 1.0099(7) 0.0316(5) 0.6969(3) 0.0134(13) Uani 1 1 d .
C17 C 1.1725(12) 0.0089(8) 0.6729(6) 0.0165(19) Uani 1 1 d U
H17 H 1.2830 0.0576 0.7128 0.020 Uiso 1 1 calc R
N3 N 1.1997(9) -0.0796(6) 0.5947(5) 0.0120(15) Uani 1 1 d .
C18 C 1.0353(12) -0.1631(8) 0.5305(6) 0.023(2) Uani 1 1 d .
H18A H 1.0601 -0.2446 0.5390 0.035 Uiso 1 1 calc R
H18B H 1.0234 -0.1605 0.4582 0.035 Uiso 1 1 calc R
H18C H 0.9144 -0.1389 0.5520 0.035 Uiso 1 1 calc R
C19 C 1.3952(11) -0.1010(8) 0.5723(6) 0.020(2) Uani 1 1 d .
H19A H 1.4889 -0.0388 0.6175 0.030 Uiso 1 1 calc R
H19B H 1.3919 -0.0989 0.5007 0.030 Uiso 1 1 calc R
H19C H 1.4341 -0.1796 0.5840 0.030 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 0.0030 0.0020 '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'
Er Er -0.2590 4.9580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
O7 Er1 O8 96.85(18) 1_656 2_656
O7 Er1 O11 156.48(18) 1_656 .
O8 Er1 O11 73.33(19) 2_656 .
O7 Er1 O5 96.28(17) 1_656 2_666
O8 Er1 O5 138.34(18) 2_656 2_666
O11 Er1 O5 79.07(18) . 2_666
O7 Er1 O9 77.30(17) 1_656 .
O8 Er1 O9 71.04(19) 2_656 .
O11 Er1 O9 117.57(18) . .
O5 Er1 O9 150.59(19) 2_666 .
O7 Er1 O2 75.26(18) 1_656 .
O8 Er1 O2 146.76(18) 2_656 .
O11 Er1 O2 124.46(18) . .
O5 Er1 O2 74.89(18) 2_666 .
O9 Er1 O2 75.72(19) . .
O7 Er1 O1 128.52(18) 1_656 .
O8 Er1 O1 116.39(17) 2_656 .
O11 Er1 O1 74.35(18) . .
O5 Er1 O1 84.32(17) 2_666 .
O9 Er1 O1 78.00(18) . .
O2 Er1 O1 55.12(17) . .
O7 Er1 O10 74.58(17) 1_656 .
O8 Er1 O10 73.64(18) 2_656 .
O11 Er1 O10 82.09(17) . .
O5 Er1 O10 72.14(18) 2_666 .
O9 Er1 O10 131.15(17) . .
O2 Er1 O10 131.85(18) . .
O1 Er1 O10 149.43(17) . .
C1 O1 Er1 91.6(4) . .
C1 O2 Er1 92.6(5) . .
O2 C1 O1 119.4(7) . .
O2 C1 C2 119.7(6) . .
O1 C1 C2 120.9(6) . .
C3 C2 C7 119.6(7) . .
C3 C2 C1 119.6(6) . .
C7 C2 C1 120.3(7) . .
C4 C3 C2 121.4(7) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 118.9(7) . .
C3 C4 C8 122.0(7) . .
C5 C4 C8 118.9(7) . .
C6 C5 C4 119.3(8) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C5 C6 C7 121.9(7) . .
C5 C6 N1 125.2(7) . .
C7 C6 N1 112.8(7) . .
C6 C7 C2 118.8(7) . .
C6 C7 H7 120.6 . .
C2 C7 H7 120.6 . .
O4 C8 O3 123.8(7) . .
O4 C8 C4 117.9(6) . .
O3 C8 C4 118.3(7) . .
N2 N1 C6 115.1(6) . .
N1 N2 C14 110.6(6) . .
O5 C9 O6 121.8(7) . .
O5 C9 C10 123.0(6) . .
O6 C9 C10 115.2(6) . .
C9 O5 Er1 148.8(5) . 2_666
C9 O6 H6 109.5 . .
C11 C10 C15 120.8(7) . .
C11 C10 C9 120.0(6) . .
C15 C10 C9 119.2(7) . .
C12 C11 C10 120.3(7) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 119.5(7) . .
C11 C12 C16 121.2(6) . .
C13 C12 C16 119.3(7) . .
C14 C13 C12 120.1(7) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 120.6(7) . .
C13 C14 N2 123.4(7) . .
C15 C14 N2 116.0(7) . .
C10 C15 C14 118.5(7) . .
C10 C15 H15 120.7 . .
C14 C15 H15 120.7 . .
O7 C16 O8 122.7(7) . .
O7 C16 C12 119.2(7) . .
O8 C16 C12 118.1(6) . .
C16 O7 Er1 152.7(5) . 1_454
C16 O8 Er1 141.1(5) . 2_656
Er1 O9 H9A 109.9 . .
Er1 O9 H9B 109.5 . .
H9A O9 H9B 109.0 . .
Er1 O10 H10A 111.0 . .
Er1 O10 H10B 110.7 . .
H10A O10 H10B 107.8 . .
C17 O11 Er1 137.3(5) . .
O11 C17 N3 124.7(8) . .
O11 C17 H17 117.7 . .
N3 C17 H17 117.7 . .
C17 N3 C19 121.4(7) . .
C17 N3 C18 121.2(7) . .
C19 N3 C18 117.3(7) . .
N3 C18 H18A 109.5 . .
N3 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N3 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N3 C19 H19A 109.5 . .
N3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O7 2.275(5) 1_656
Er1 O8 2.295(6) 2_656
Er1 O11 2.312(5) .
Er1 O5 2.326(5) 2_666
Er1 O9 2.336(5) .
Er1 O2 2.395(5) .
Er1 O1 2.402(5) .
Er1 O10 2.462(5) .
O1 C1 1.298(9) .
O2 C1 1.273(8) .
C1 C2 1.482(10) .
C2 C3 1.391(10) .
C2 C7 1.403(10) .
C3 C4 1.383(11) .
C3 H3 0.9300 .
C4 C5 1.415(10) .
C4 C8 1.514(10) .
C5 C6 1.379(10) .
C5 H5 0.9300 .
C6 C7 1.387(10) .
C6 N1 1.445(9) .
C7 H7 0.9300 .
C8 O4 1.240(9) .
C8 O3 1.287(8) .
N1 N2 1.274(9) .
N2 C14 1.444(9) .
C9 O5 1.243(9) .
C9 O6 1.299(8) .
C9 C10 1.485(10) .
O5 Er1 2.326(5) 2_666
O6 H6 0.8200 .
C10 C11 1.397(10) .
C10 C15 1.400(9) .
C11 C12 1.385(10) .
C11 H11 0.9300 .
C12 C13 1.404(9) .
C12 C16 1.484(10) .
C13 C14 1.396(10) .
C13 H13 0.9300 .
C14 C15 1.403(10) .
C15 H15 0.9300 .
C16 O7 1.260(8) .
C16 O8 1.282(9) .
O7 Er1 2.275(5) 1_454
O8 Er1 2.295(6) 2_656
O9 H9A 0.8598 .
O9 H9B 0.8600 .
O10 H10A 0.8840 .
O10 H10B 0.8842 .
O11 C17 1.242(9) .
C17 N3 1.324(10) .
C17 H17 0.9300 .
N3 C19 1.452(9) .
N3 C18 1.463(9) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O7 Er1 O1 C1 24.5(5) 1_656 .
O8 Er1 O1 C1 148.9(4) 2_656 .
O11 Er1 O1 C1 -149.2(5) . .
O5 Er1 O1 C1 -69.0(4) 2_666 .
O9 Er1 O1 C1 87.3(4) . .
O2 Er1 O1 C1 6.5(4) . .
O10 Er1 O1 C1 -108.3(5) . .
O7 Er1 O2 C1 -172.1(4) 1_656 .
O8 Er1 O2 C1 -92.3(5) 2_656 .
O11 Er1 O2 C1 22.1(5) . .
O5 Er1 O2 C1 87.0(4) 2_666 .
O9 Er1 O2 C1 -91.8(4) . .
O1 Er1 O2 C1 -6.6(4) . .
O10 Er1 O2 C1 135.1(4) . .
Er1 O2 C1 O1 11.6(7) . .
Er1 O2 C1 C2 -165.4(6) . .
Er1 O1 C1 O2 -11.5(7) . .
Er1 O1 C1 C2 165.4(6) . .
O2 C1 C2 C3 18.1(11) . .
O1 C1 C2 C3 -158.9(7) . .
O2 C1 C2 C7 -170.4(7) . .
O1 C1 C2 C7 12.7(11) . .
C7 C2 C3 C4 -1.5(11) . .
C1 C2 C3 C4 170.0(6) . .
C2 C3 C4 C5 2.4(11) . .
C2 C3 C4 C8 -173.6(6) . .
C3 C4 C5 C6 -1.0(11) . .
C8 C4 C5 C6 175.2(6) . .
C4 C5 C6 C7 -1.4(11) . .
C4 C5 C6 N1 -178.8(6) . .
C5 C6 C7 C2 2.2(11) . .
N1 C6 C7 C2 180.0(6) . .
C3 C2 C7 C6 -0.8(11) . .
C1 C2 C7 C6 -172.3(7) . .
C3 C4 C8 O4 178.3(7) . .
C5 C4 C8 O4 2.3(10) . .
C3 C4 C8 O3 -1.1(10) . .
C5 C4 C8 O3 -177.1(6) . .
C5 C6 N1 N2 -0.3(10) . .
C7 C6 N1 N2 -178.0(6) . .
C6 N1 N2 C14 -179.9(6) . .
O6 C9 O5 Er1 -80.3(12) . 2_666
C10 C9 O5 Er1 100.3(10) . 2_666
O5 C9 C10 C11 -161.5(7) . .
O6 C9 C10 C11 19.1(10) . .
O5 C9 C10 C15 16.6(10) . .
O6 C9 C10 C15 -162.8(7) . .
C15 C10 C11 C12 -0.5(11) . .
C9 C10 C11 C12 177.6(7) . .
C10 C11 C12 C13 1.5(11) . .
C10 C11 C12 C16 -178.0(6) . .
C11 C12 C13 C14 -0.3(11) . .
C16 C12 C13 C14 179.2(6) . .
C12 C13 C14 C15 -2.0(11) . .
C12 C13 C14 N2 179.4(6) . .
N1 N2 C14 C13 0.6(10) . .
N1 N2 C14 C15 -178.1(6) . .
C11 C10 C15 C14 -1.8(11) . .
C9 C10 C15 C14 -179.9(6) . .
C13 C14 C15 C10 3.0(11) . .
N2 C14 C15 C10 -178.2(6) . .
C11 C12 C16 O7 -4.5(11) . .
C13 C12 C16 O7 176.0(6) . .
C11 C12 C16 O8 177.3(7) . .
C13 C12 C16 O8 -2.2(10) . .
O8 C16 O7 Er1 -81.8(13) . 1_454
C12 C16 O7 Er1 100.1(11) . 1_454
O7 C16 O8 Er1 -7.4(12) . 2_656
C12 C16 O8 Er1 170.7(5) . 2_656
O7 Er1 O11 C17 -16.3(11) 1_656 .
O8 Er1 O11 C17 -84.2(8) 2_656 .
O5 Er1 O11 C17 64.3(8) 2_666 .
O9 Er1 O11 C17 -141.6(8) . .
O2 Er1 O11 C17 127.2(8) . .
O1 Er1 O11 C17 151.4(8) . .
O10 Er1 O11 C17 -9.0(8) . .
Er1 O11 C17 N3 146.5(6) . .
O11 C17 N3 C19 -179.4(7) . .
O11 C17 N3 C18 -2.2(13) . .
