#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:50:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179599 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/63/4506355.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_4506355
loop_
_publ_author_name
'Lu, Wen-Guan'
'Zhong, Di-Chang'
'Jiang, Long'
'Lu, Tong-Bu'
_publ_section_title
;
 Lanthanide Coordination Polymers Constructed from
 Imidazole-4,5-Dicarboxylate and Sulfate: Syntheses, Structural Diversity,
 and Photoluminescent Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3675
_journal_paper_doi               10.1021/cg300476e
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C10 H8 Dy2 N4 O14 S'
_chemical_formula_weight         765.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.857(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.3070(9)
_cell_length_b                   6.6298(2)
_cell_length_c                   13.0431(6)
_cell_measurement_reflns_used    324
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      1.80
_cell_volume                     1763.31(13)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4395
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.23
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.617
_exptl_absorpt_correction_T_max  0.5456
_exptl_absorpt_correction_T_min  0.4245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1921
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0336
_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)+(0.0260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                1580
_reflns_number_total             1921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300476e_si_011.cif
_cod_data_source_block           0817_8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1763.31(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4506355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_refinement_flags
Dy1 Dy 0.145446(14) 0.07754(4) 0.28461(2) 0.00864(11) Uani 1 1 d .
S1 S 0.0000 0.0299(4) 0.2500 0.0157(5) Uani 1 2 d S
O4 O 0.1706(2) -0.0550(6) 0.1350(4) 0.0134(10) Uani 1 1 d .
O6 O -0.0409(2) -0.0925(7) 0.2993(4) 0.0218(12) Uani 1 1 d .
N2 N 0.1071(2) 0.2937(8) 0.1150(4) 0.0116(12) Uani 1 1 d .
O5 O 0.0469(2) 0.1552(8) 0.3296(4) 0.0299(14) Uani 1 1 d .
C4 C 0.1318(3) 0.2328(10) 0.0339(5) 0.0114(14) Uani 1 1 d .
C5 C 0.1623(3) 0.0306(10) 0.0444(6) 0.0127(15) Uani 1 1 d .
C3 C 0.0846(3) 0.4803(11) 0.0888(6) 0.0157(15) Uani 1 1 d .
H3 H 0.0641 0.5607 0.1301 0.019 Uiso 1 1 calc R
N1 N 0.0947(3) 0.5390(8) -0.0028(5) 0.0128(12) Uani 1 1 d D
O3 O 0.1776(3) -0.0514(7) -0.0305(4) 0.0213(12) Uani 1 1 d .
C1 C 0.1522(3) 0.4123(9) -0.1329(5) 0.0108(14) Uani 1 1 d .
C2 C 0.1255(3) 0.3857(10) -0.0400(5) 0.0120(14) Uani 1 1 d .
O1 O 0.1596(2) 0.5909(6) -0.1607(4) 0.0155(11) Uani 1 1 d .
O2 O 0.1683(2) 0.2609(7) -0.1772(4) 0.0156(10) Uani 1 1 d .
O1W O 0.2588(2) 0.1048(7) 0.3193(4) 0.0181(11) Uani 1 1 d D
H1 H 0.092(4) 0.644(7) -0.043(5) 0.027 Uiso 1 1 d D
H1A H 0.276(3) 0.212(7) 0.353(5) 0.027 Uiso 1 1 d D
H1B H 0.281(3) 0.071(10) 0.277(5) 0.027 Uiso 1 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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 Dy1 O3 77.07(17) 6_566 6_556
O1 Dy1 O2 148.90(17) 6_566 6_556
O3 Dy1 O2 73.95(17) 6_556 6_556
O1 Dy1 O1W 80.27(17) 6_566 .
O3 Dy1 O1W 80.03(18) 6_556 .
O2 Dy1 O1W 83.83(16) 6_556 .
O1 Dy1 O4 125.16(16) 6_566 .
O3 Dy1 O4 140.44(17) 6_556 .
O2 Dy1 O4 74.41(15) 6_556 .
O1W Dy1 O4 73.51(17) . .
O1 Dy1 O5 76.34(17) 6_566 .
O3 Dy1 O5 77.05(19) 6_556 .
O2 Dy1 O5 107.43(18) 6_556 .
O1W Dy1 O5 150.26(17) . .
O4 Dy1 O5 135.60(16) . .
O1 Dy1 O6 126.65(16) 6_566 2
O3 Dy1 O6 112.74(18) 6_556 2
O2 Dy1 O6 75.99(16) 6_556 2
O1W Dy1 O6 151.36(16) . 2
O4 Dy1 O6 81.54(17) . 2
O5 Dy1 O6 57.39(16) . 2
O1 Dy1 N2 73.39(16) 6_566 .
O3 Dy1 N2 149.92(17) 6_556 .
O2 Dy1 N2 136.13(16) 6_556 .
O1W Dy1 N2 100.22(17) . .
O4 Dy1 N2 65.35(16) . .
O5 Dy1 N2 90.49(19) . .
O6 Dy1 N2 81.40(17) 2 .
O1 Dy1 S1 100.52(13) 6_566 .
O3 Dy1 S1 97.40(13) 6_556 .
O2 Dy1 S1 94.19(12) 6_556 .
O1W Dy1 S1 177.10(13) . .
O4 Dy1 S1 108.03(12) . .
O5 Dy1 S1 28.75(12) . .
O6 Dy1 S1 28.88(12) 2 .
N2 Dy1 S1 82.67(12) . .
O6 S1 O6 113.0(4) . 2
O6 S1 O5 111.8(3) . .
O6 S1 O5 104.6(3) 2 .
O6 S1 O5 104.6(3) . 2
O6 S1 O5 111.8(3) 2 2
O5 S1 O5 111.3(5) . 2
O6 S1 Dy1 53.73(18) . 2
O6 S1 Dy1 135.0(2) 2 2
O5 S1 Dy1 120.3(2) . 2
O5 S1 Dy1 51.5(2) 2 2
O6 S1 Dy1 135.0(2) . .
O6 S1 Dy1 53.73(18) 2 .
O5 S1 Dy1 51.5(2) . .
O5 S1 Dy1 120.3(2) 2 .
Dy1 S1 Dy1 167.97(9) 2 .
C5 O4 Dy1 127.0(4) . .
S1 O6 Dy1 97.4(2) . 2
C3 N2 C4 105.3(5) . .
C3 N2 Dy1 137.8(5) . .
C4 N2 Dy1 113.8(4) . .
S1 O5 Dy1 99.8(3) . .
N2 C4 C2 109.9(6) . .
N2 C4 C5 116.8(6) . .
C2 C4 C5 133.1(7) . .
O3 C5 O4 122.5(6) . .
O3 C5 C4 122.2(6) . .
O4 C5 C4 115.4(6) . .
N1 C3 N2 111.2(6) . .
N1 C3 H3 124.4 . .
N2 C3 H3 124.4 . .
C3 N1 C2 108.6(6) . .
C3 N1 H1 141(5) . .
C2 N1 H1 110(5) . .
C5 O3 Dy1 141.9(5) . 6
O2 C1 O1 123.1(6) . .
O2 C1 C2 120.0(6) . .
O1 C1 C2 116.9(6) . .
N1 C2 C4 105.0(6) . .
N1 C2 C1 122.3(6) . .
C4 C2 C1 132.2(6) . .
C1 O1 Dy1 165.7(4) . 6_565
C1 O2 Dy1 143.6(4) . 6
Dy1 O1W H1A 116(4) . .
Dy1 O1W H1B 126(5) . .
H1A O1W H1B 107.8(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.304(4) 6_566
Dy1 O3 2.314(5) 6_556
Dy1 O2 2.319(5) 6_556
Dy1 O1W 2.332(5) .
Dy1 O4 2.340(5) .
Dy1 O5 2.394(5) .
Dy1 O6 2.452(5) 2
Dy1 N2 2.563(5) .
Dy1 S1 3.0160(4) .
S1 O6 1.469(5) .
S1 O6 1.469(5) 2
S1 O5 1.472(5) .
S1 O5 1.472(5) 2
S1 Dy1 3.0160(4) 2
O4 C5 1.276(8) .
O6 Dy1 2.452(5) 2
N2 C3 1.335(9) .
N2 C4 1.373(8) .
C4 C2 1.377(9) .
C4 C5 1.478(9) .
C5 O3 1.241(8) .
C3 N1 1.332(8) .
C3 H3 0.9500 .
N1 C2 1.372(9) .
N1 H1 0.859(10) .
O3 Dy1 2.314(5) 6
C1 O2 1.254(8) .
C1 O1 1.262(7) .
C1 C2 1.492(10) .
O1 Dy1 2.304(4) 6_565
O2 Dy1 2.319(5) 6
O1W H1A 0.859(10) .
O1W H1B 0.859(10) .
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
N1 H1 O5 0.859(10) 2.13(3) 2.938(7) 156(7) 6_565
O1W H1A O4 0.859(10) 1.90(3) 2.681(6) 151(6) 4
O1W H1B O2 0.859(10) 2.21(5) 2.883(7) 135(6) 7
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
O1 Dy1 S1 O6 -115.8(3) 6_566 .
O3 Dy1 S1 O6 -37.7(4) 6_556 .
O2 Dy1 S1 O6 36.7(3) 6_556 .
O1W Dy1 S1 O6 -10(3) . .
O4 Dy1 S1 O6 111.6(3) . .
O5 Dy1 S1 O6 -82.7(4) . .
O6 Dy1 S1 O6 87.2(6) 2 .
N2 Dy1 S1 O6 172.7(3) . .
O1 Dy1 S1 O6 157.0(3) 6_566 2
O3 Dy1 S1 O6 -124.9(3) 6_556 2
O2 Dy1 S1 O6 -50.5(3) 6_556 2
O1W Dy1 S1 O6 -97(2) . 2
O4 Dy1 S1 O6 24.4(3) . 2
O5 Dy1 S1 O6 -169.9(4) . 2
N2 Dy1 S1 O6 85.5(3) . 2
O1 Dy1 S1 O5 -33.1(3) 6_566 .
O3 Dy1 S1 O5 45.1(3) 6_556 .
O2 Dy1 S1 O5 119.4(3) 6_556 .
O1W Dy1 S1 O5 73(2) . .
O4 Dy1 S1 O5 -165.6(3) . .
O6 Dy1 S1 O5 169.9(4) 2 .
N2 Dy1 S1 O5 -104.6(3) . .
O1 Dy1 S1 O5 61.0(3) 6_566 2
O3 Dy1 S1 O5 139.2(3) 6_556 2
O2 Dy1 S1 O5 -146.5(3) 6_556 2
O1W Dy1 S1 O5 167(2) . 2
O4 Dy1 S1 O5 -71.5(3) . 2
O5 Dy1 S1 O5 94.1(6) . 2
O6 Dy1 S1 O5 -96.0(4) 2 2
N2 Dy1 S1 O5 -10.5(3) . 2
O1 Dy1 S1 Dy1 17.00(12) 6_566 2
O3 Dy1 S1 Dy1 95.15(12) 6_556 2
O2 Dy1 S1 Dy1 169.48(11) 6_556 2
O1W Dy1 S1 Dy1 123(2) . 2
O4 Dy1 S1 Dy1 -115.56(11) . 2
O5 Dy1 S1 Dy1 50.1(3) . 2
O6 Dy1 S1 Dy1 -140.0(3) 2 2
N2 Dy1 S1 Dy1 -54.52(12) . 2
O1 Dy1 O4 C5 -38.1(6) 6_566 .
O3 Dy1 O4 C5 -153.1(5) 6_556 .
O2 Dy1 O4 C5 168.9(5) 6_556 .
O1W Dy1 O4 C5 -103.1(5) . .
O5 Dy1 O4 C5 69.7(6) . .
O6 Dy1 O4 C5 91.2(5) 2 .
N2 Dy1 O4 C5 6.8(5) . .
S1 Dy1 O4 C5 79.5(5) . .
O6 S1 O6 Dy1 -129.9(3) 2 2
O5 S1 O6 Dy1 112.4(3) . 2
O5 S1 O6 Dy1 -8.1(3) 2 2
Dy1 S1 O6 Dy1 169.07(13) . 2
O1 Dy1 N2 C3 -24.0(6) 6_566 .
O3 Dy1 N2 C3 -12.8(8) 6_556 .
O2 Dy1 N2 C3 167.8(6) 6_556 .
O1W Dy1 N2 C3 -100.5(6) . .
O4 Dy1 N2 C3 -166.9(7) . .
O5 Dy1 N2 C3 51.6(6) . .
O6 Dy1 N2 C3 108.5(6) 2 .
S1 Dy1 N2 C3 79.3(6) . .
O1 Dy1 N2 C4 132.2(4) 6_566 .
O3 Dy1 N2 C4 143.4(4) 6_556 .
O2 Dy1 N2 C4 -36.0(5) 6_556 .
O1W Dy1 N2 C4 55.7(4) . .
O4 Dy1 N2 C4 -10.7(4) . .
O5 Dy1 N2 C4 -152.2(4) . .
O6 Dy1 N2 C4 -95.3(4) 2 .
S1 Dy1 N2 C4 -124.4(4) . .
O6 S1 O5 Dy1 131.0(3) . .
O6 S1 O5 Dy1 8.4(3) 2 .
O5 S1 O5 Dy1 -112.5(3) 2 .
Dy1 S1 O5 Dy1 -169.33(8) 2 .
O1 Dy1 O5 S1 146.5(3) 6_566 .
O3 Dy1 O5 S1 -133.9(3) 6_556 .
O2 Dy1 O5 S1 -65.6(3) 6_556 .
O1W Dy1 O5 S1 -174.4(3) . .
O4 Dy1 O5 S1 19.7(4) . .
O6 Dy1 O5 S1 -5.7(2) 2 .
N2 Dy1 O5 S1 73.7(3) . .
C3 N2 C4 C2 1.4(7) . .
Dy1 N2 C4 C2 -162.3(4) . .
C3 N2 C4 C5 178.1(5) . .
Dy1 N2 C4 C5 14.4(7) . .
Dy1 O4 C5 O3 179.5(5) . .
Dy1 O4 C5 C4 -1.8(8) . .
N2 C4 C5 O3 169.3(6) . .
C2 C4 C5 O3 -15.0(11) . .
N2 C4 C5 O4 -9.4(9) . .
C2 C4 C5 O4 166.4(7) . .
C4 N2 C3 N1 -0.7(7) . .
Dy1 N2 C3 N1 156.8(5) . .
N2 C3 N1 C2 -0.2(8) . .
O4 C5 O3 Dy1 145.4(6) . 6
C4 C5 O3 Dy1 -33.1(11) . 6
C3 N1 C2 C4 1.0(7) . .
C3 N1 C2 C1 -171.3(6) . .
N2 C4 C2 N1 -1.5(7) . .
C5 C4 C2 N1 -177.4(7) . .
N2 C4 C2 C1 169.8(6) . .
C5 C4 C2 C1 -6.2(12) . .
O2 C1 C2 N1 -166.1(6) . .
O1 C1 C2 N1 16.3(9) . .
O2 C1 C2 C4 23.9(11) . .
O1 C1 C2 C4 -153.7(7) . .
O2 C1 O1 Dy1 125.5(16) . 6_565
C2 C1 O1 Dy1 -57(2) . 6_565
O1 C1 O2 Dy1 -153.0(5) . 6
C2 C1 O2 Dy1 29.5(10) . 6
