#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:16:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180032 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/26/7032680.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_7032680
loop_
_publ_author_name
'You, Li-Xin'
'Wang, Shu-Ju'
'Xiong, Gang'
'Ding, Fu'
'Meert, Katrien W.'
'Poelman, Dirk'
'Smet, Philippe F.'
'Ren, Bao-Yi'
'Tian, Yan-Wen'
'Sun, Ya-Guang'
_publ_section_title
;
 Synthesis, structure and properties of 2D lanthanide coordination
 polymers based on N-heterocyclic arylpolycarboxylate ligands.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17385
_journal_page_last               17394
_journal_paper_doi               10.1039/c4dt02517b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C15 H14 Dy N O12'
_chemical_formula_weight         562.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 126.33(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.496(3)
_cell_length_b                   7.1990(14)
_cell_length_c                   20.714(7)
_cell_measurement_reflns_used    3966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     1741.5(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16730
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.362
_exptl_absorpt_correction_T_max  0.4758
_exptl_absorpt_correction_T_min  0.3545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            0
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       0
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.801
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0246
_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)+(0.0265P)²+2.4450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                3650
_reflns_number_total             3966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02517b2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_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.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032675--7032682.cif.
;
_cod_original_cell_volume        1741.5(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7032680
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
H11 H 0.233(9) 0.887(15) 1.019(6) 0.16(4) Uiso 1 1 d
Dy1 Dy 0.492890(11) 0.291264(19) 0.627825(7) 0.01478(6) Uani 1 1 d
O3 O 0.6752(2) -0.2897(3) 0.49620(14) 0.0281(5) Uani 1 1 d
C8 C 0.9102(3) -0.2046(4) 0.58339(19) 0.0186(6) Uani 1 1 d
O9 O 0.6278(2) 0.4975(4) 0.73293(15) 0.0249(5) Uani 1 1 d
O10 O 0.4928(2) 0.5947(4) 0.57719(15) 0.0247(5) Uani 1 1 d
N1 N 0.6711(2) 0.0955(4) 0.70746(14) 0.0175(5) Uani 1 1 d
C7 C 0.7304(3) -0.2683(5) 0.57147(19) 0.0199(6) Uani 1 1 d
O6 O 0.5929(2) 0.2566(4) 0.57318(14) 0.0291(6) Uani 1 1 d
O2 O 1.0326(2) -0.2526(5) 0.52151(17) 0.0393(7) Uani 1 1 d
O4 O 0.6968(2) -0.3157(4) 0.61178(17) 0.0428(8) Uani 1 1 d
O5 O 0.7332(2) 0.1566(4) 0.56799(17) 0.0387(7) Uani 1 1 d
C5 C 0.8992(2) -0.0907(4) 0.68878(17) 0.0167(6) Uani 1 1 d
C4 C 1.0142(3) -0.0377(5) 0.73221(19) 0.0210(6) Uani 1 1 d
O7 O 0.53231(19) 0.1486(3) 0.74863(13) 0.0245(5) Uani 1 1 d
C12 C 0.7018(3) 0.0144(4) 0.77611(17) 0.0183(6) Uani 1 1 d
O1 O 1.1872(2) -0.1131(5) 0.62405(15) 0.0392(7) Uani 1 1 d
O11 O 0.4268(3) -0.0249(5) 0.5935(2) 0.0480(9) Uani 1 1 d
C2 C 1.0237(3) -0.1426(5) 0.62544(18) 0.0202(6) Uani 1 1 d
C14 C 0.7339(3) 0.0675(4) 0.67998(17) 0.0171(6) Uani 1 1 d
C15 C 0.6855(3) 0.1669(5) 0.60140(19) 0.0229(7) Uani 1 1 d
C10 C 0.8690(3) -0.1117(5) 0.79628(19) 0.0222(6) Uani 1 1 d
C9 C 0.8332(2) -0.0444(4) 0.72140(17) 0.0170(6) Uani 1 1 d
C3 C 1.0763(3) -0.0654(5) 0.70134(19) 0.0227(6) Uani 1 1 d
C13 C 0.6153(3) 0.0406(4) 0.79421(17) 0.0188(6) Uani 1 1 d
O8 O 0.63017(19) -0.0511(3) 0.85154(13) 0.0238(5) Uani 1 1 d
C6 C 0.8489(3) -0.1839(4) 0.61498(18) 0.0176(6) Uani 1 1 d
C1 C 1.0890(3) -0.1666(5) 0.5910(2) 0.0253(7) Uani 1 1 d
C11 C 0.8023(3) -0.0872(5) 0.82356(19) 0.0228(7) Uani 1 1 d
O12 O 0.1666(3) 0.8680(5) 0.9843(3) 0.0485(8) Uani 1 1 d
H2 H 1.149(3) -0.031(6) 0.729(2) 0.026(10) Uiso 1 1 d
H4 H 0.928(4) -0.180(6) 0.825(3) 0.031(11) Uiso 1 1 d
H5 H 0.826(3) -0.134(5) 0.873(2) 0.022(9) Uiso 1 1 d
H1 H 0.868(3) -0.258(5) 0.529(2) 0.017(9) Uiso 1 1 d
H3 H 1.052(3) 0.012(5) 0.785(2) 0.025(10) Uiso 1 1 d
H6 H 0.592(3) 0.551(6) 0.744(2) 0.022(10) Uiso 1 1 d
H7 H 0.682(4) 0.456(7) 0.776(3) 0.050(14) Uiso 1 1 d
H13 H 0.548(4) 0.621(7) 0.587(3) 0.048(15) Uiso 1 1 d
H12 H 0.447(4) 0.623(7) 0.531(3) 0.039(13) Uiso 1 1 d
H8 H 0.374(7) -0.058(11) 0.553(5) 0.11(3) Uiso 1 1 d
H10 H 0.190(6) 0.799(8) 0.969(4) 0.07(2) Uiso 1 1 d
H9 H 0.456(5) -0.104(9) 0.611(3) 0.050(18) Uiso 1 1 d
H14 H 1.073(4) -0.285(6) 0.509(3) 0.045(14) Uiso 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'
Dy Dy -0.1892 4.4098 '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'
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
O3 Dy1 O6 90.56(10) 3_656 .
O3 Dy1 O8 77.67(9) 3_656 2_656
O6 Dy1 O8 153.96(8) . 2_656
O3 Dy1 O9 141.82(9) 3_656 .
O6 Dy1 O9 95.76(10) . .
O8 Dy1 O9 80.49(9) 2_656 .
O3 Dy1 O11 71.80(12) 3_656 .
O6 Dy1 O11 90.49(12) . .
O8 Dy1 O11 107.29(12) 2_656 .
O9 Dy1 O11 145.39(11) . .
O3 Dy1 O10 77.82(9) 3_656 .
O6 Dy1 O10 74.10(9) . .
O8 Dy1 O10 80.70(9) 2_656 .
O9 Dy1 O10 67.97(9) . .
O11 Dy1 O10 145.74(11) . .
O3 Dy1 O7 127.07(9) 3_656 .
O6 Dy1 O7 128.34(8) . .
O8 Dy1 O7 76.07(8) 2_656 .
O9 Dy1 O7 76.08(9) . .
O11 Dy1 O7 73.45(11) . .
O10 Dy1 O7 139.79(9) . .
O3 Dy1 N1 137.60(9) 3_656 .
O6 Dy1 N1 64.16(8) . .
O8 Dy1 N1 138.08(8) 2_656 .
O9 Dy1 N1 77.45(9) . .
O11 Dy1 N1 74.83(12) . .
O10 Dy1 N1 121.71(9) . .
O7 Dy1 N1 64.28(8) . .
C7 O3 Dy1 149.8(2) . 3_656
C6 C8 C2 121.1(3) . .
C6 C8 H1 116(2) . .
C2 C8 H1 123(2) . .
Dy1 O9 H6 104(3) . .
Dy1 O9 H7 120(4) . .
H6 O9 H7 104(4) . .
Dy1 O10 H13 113(4) . .
Dy1 O10 H12 122(3) . .
H13 O10 H12 105(5) . .
C14 N1 C12 120.0(3) . .
C14 N1 Dy1 119.74(19) . .
C12 N1 Dy1 120.26(19) . .
O4 C7 O3 125.5(3) . .
O4 C7 C6 118.0(3) . .
O3 C7 C6 116.4(3) . .
C15 O6 Dy1 128.5(2) . .
C1 O2 H14 114(4) . .
C4 C5 C6 118.7(3) . .
C4 C5 C9 119.0(3) . .
C6 C5 C9 122.3(3) . .
C3 C4 C5 120.9(3) . .
C3 C4 H3 120(2) . .
C5 C4 H3 119(2) . .
C13 O7 Dy1 124.48(19) . .
N1 C12 C11 121.8(3) . .
N1 C12 C13 113.7(3) . .
C11 C12 C13 124.4(3) . .
Dy1 O11 H8 125(6) . .
Dy1 O11 H9 129(5) . .
H8 O11 H9 103(7) . .
C3 C2 C8 119.0(3) . .
C3 C2 C1 120.4(3) . .
C8 C2 C1 120.5(3) . .
N1 C14 C9 122.0(3) . .
N1 C14 C15 112.6(3) . .
C9 C14 C15 125.3(3) . .
O5 C15 O6 124.0(3) . .
O5 C15 C14 121.1(3) . .
O6 C15 C14 115.0(3) . .
C11 C10 C9 121.1(3) . .
C11 C10 H4 116(3) . .
C9 C10 H4 122(3) . .
C10 C9 C14 116.5(3) . .
C10 C9 C5 120.4(3) . .
C14 C9 C5 123.1(3) . .
C2 C3 C4 120.2(3) . .
C2 C3 H2 120(2) . .
C4 C3 H2 120(2) . .
O8 C13 O7 125.6(3) . .
O8 C13 C12 117.5(3) . .
O7 C13 C12 116.9(3) . .
C13 O8 Dy1 134.2(2) . 2_646
C8 C6 C5 119.8(3) . .
C8 C6 C7 119.5(3) . .
C5 C6 C7 120.7(3) . .
O1 C1 O2 121.6(3) . .
O1 C1 C2 123.6(3) . .
O2 C1 C2 114.7(3) . .
C12 C11 C10 118.1(3) . .
C12 C11 H5 121(2) . .
C10 C11 H5 121(2) . .
H11 O12 H10 83(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O3 2.263(2) 3_656
Dy1 O6 2.322(2) .
Dy1 O8 2.357(2) 2_656
Dy1 O9 2.393(2) .
Dy1 O11 2.408(3) .
Dy1 O10 2.423(2) .
Dy1 O7 2.439(2) .
Dy1 N1 2.516(3) .
O3 C7 1.272(4) .
O3 Dy1 2.263(2) 3_656
C8 C6 1.388(4) .
C8 C2 1.402(4) .
C8 H1 0.98(4) .
O9 H6 0.79(4) .
O9 H7 0.82(5) .
O10 H13 0.73(5) .
O10 H12 0.81(5) .
N1 C14 1.345(4) .
N1 C12 1.346(4) .
C7 O4 1.237(4) .
C7 C6 1.516(4) .
O6 C15 1.277(4) .
O2 C1 1.315(4) .
O2 H14 0.81(5) .
O5 C15 1.236(4) .
C5 C4 1.399(4) .
C5 C6 1.414(4) .
C5 C9 1.500(4) .
C4 C3 1.394(4) .
C4 H3 0.96(4) .
O7 C13 1.264(4) .
C12 C11 1.389(4) .
C12 C13 1.518(4) .
O1 C1 1.220(4) .
O11 H8 0.77(8) .
O11 H9 0.67(6) .
C2 C3 1.393(4) .
C2 C1 1.495(4) .
C14 C9 1.412(4) .
C14 C15 1.517(4) .
C10 C11 1.390(4) .
C10 C9 1.399(4) .
C10 H4 0.86(4) .
C3 H2 0.89(4) .
C13 O8 1.261(4) .
O8 Dy1 2.357(2) 2_646
C11 H5 0.93(4) .
O12 H11 0.80(10) .
O12 H10 0.76(7) .
