#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/02/7220293.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_7220293
loop_
_publ_author_name
'Yang, Ting-Hai'
'Silva, Ana Rosa'
'Shi, Fa-Nian'
_publ_section_title
;
 Two dimensional porous 3d--4f heterometallic coordination polymers
 constructed by pyridine-2,3-dicarboxylic acid
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3852
_journal_paper_doi               10.1039/C5CE00009B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C21 H15 Co Dy N3 O15'
_chemical_formula_sum            'C21 H15 Co Dy N3 O15'
_chemical_formula_weight         770.79
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      143
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-22 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   13.1350(10)
_cell_length_b                   13.1350(10)
_cell_length_c                   5.8794(12)
_cell_measurement_reflns_used    3770
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      3.11
_cell_volume                     878.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6913
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.79
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.642
_exptl_absorpt_correction_T_max  0.8165
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             375
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.043(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2099
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0227
_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)+(0.0285P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                2097
_reflns_number_total             2099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00009b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7220293--7220296.cif.'
_cod_original_sg_symbol_Hall     P3
_cod_database_code               7220293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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
Dy1 Dy 0.6667 0.3333 1.1094 0.02528(9) Uani 1 3 d S
Co1 Co 1.0000 1.0000 0.90702(16) 0.0310(2) Uani 1 3 d S
C1 C 0.9144(4) 0.7639(4) 0.8477(7) 0.0335(9) Uani 1 1 d .
C2 C 0.8993(4) 0.6580(4) 0.7703(7) 0.0358(10) Uani 1 1 d .
C3 C 0.9611(5) 0.6587(4) 0.5770(8) 0.0456(12) Uani 1 1 d .
H3 H 0.9533 0.5888 0.5217 0.055 Uiso 1 1 calc R
C4 C 1.0336(5) 0.7633(5) 0.4680(8) 0.0466(12) Uani 1 1 d .
H4 H 1.0730 0.7645 0.3357 0.056 Uiso 1 1 calc R
C5 C 1.0470(4) 0.8673(4) 0.5596(8) 0.0386(10) Uani 1 1 d .
H5 H 1.0987 0.9384 0.4903 0.046 Uiso 1 1 calc R
C6 C 0.8509(4) 0.7769(4) 1.0571(8) 0.0343(10) Uani 1 1 d .
C7 C 0.8192(4) 0.5447(4) 0.8902(8) 0.0393(11) Uani 1 1 d .
N1 N 0.9884(3) 0.8680(3) 0.7421(6) 0.0327(8) Uani 1 1 d .
O1 O 0.8809(3) 0.8856(3) 1.0942(5) 0.0380(7) Uani 1 1 d .
O2 O 0.7811(3) 0.6924(3) 1.1626(6) 0.0550(10) Uani 1 1 d .
O3 O 0.7132(3) 0.4807(3) 0.8232(6) 0.0451(8) Uani 1 1 d .
O4 O 0.8602(3) 0.5116(3) 1.0518(6) 0.0464(8) Uani 1 1 d .
O5 O 0.7984(4) 0.3290(4) 1.3702(6) 0.0497(9) Uani 1 1 d .
H5A H 0.7629 0.2675 1.4515 0.075 Uiso 1 1 d R
H5B H 0.8544 0.3283 1.2991 0.075 Uiso 1 1 d 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'
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'
Co Co 0.3494 0.9721 '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
O5 Dy1 O5 81.52(15) . 3_665
O5 Dy1 O5 81.52(15) . 2_655
O5 Dy1 O5 81.52(15) 3_665 2_655
O5 Dy1 O3 86.80(13) . 3_665
O5 Dy1 O3 125.92(13) 3_665 3_665
O5 Dy1 O3 148.20(13) 2_655 3_665
O5 Dy1 O3 148.20(13) . 2_655
O5 Dy1 O3 86.80(13) 3_665 2_655
O5 Dy1 O3 125.92(13) 2_655 2_655
O3 Dy1 O3 76.34(13) 3_665 2_655
O5 Dy1 O3 125.92(13) . .
O5 Dy1 O3 148.20(13) 3_665 .
O5 Dy1 O3 86.80(13) 2_655 .
O3 Dy1 O3 76.34(13) 3_665 .
O3 Dy1 O3 76.34(13) 2_655 .
O5 Dy1 O4 75.22(13) . 3_665
O5 Dy1 O4 71.88(13) 3_665 3_665
O5 Dy1 O4 146.73(12) 2_655 3_665
O3 Dy1 O4 54.10(11) 3_665 3_665
O3 Dy1 O4 73.05(12) 2_655 3_665
O3 Dy1 O4 126.17(12) . 3_665
O5 Dy1 O4 71.88(13) . .
O5 Dy1 O4 146.73(12) 3_665 .
O5 Dy1 O4 75.22(13) 2_655 .
O3 Dy1 O4 73.05(12) 3_665 .
O3 Dy1 O4 126.17(12) 2_655 .
O3 Dy1 O4 54.10(11) . .
O4 Dy1 O4 118.16(4) 3_665 .
O5 Dy1 O4 146.73(12) . 2_655
O5 Dy1 O4 75.22(13) 3_665 2_655
O5 Dy1 O4 71.88(13) 2_655 2_655
O3 Dy1 O4 126.17(12) 3_665 2_655
O3 Dy1 O4 54.10(11) 2_655 2_655
O3 Dy1 O4 73.05(12) . 2_655
O4 Dy1 O4 118.16(4) 3_665 2_655
O4 Dy1 O4 118.16(4) . 2_655
O5 Dy1 C7 79.14(14) . 3_665
O5 Dy1 C7 98.92(15) 3_665 3_665
O5 Dy1 C7 160.35(13) 2_655 3_665
O3 Dy1 C7 27.08(13) 3_665 3_665
O3 Dy1 C7 73.59(13) 2_655 3_665
O3 Dy1 C7 101.79(13) . 3_665
O4 Dy1 C7 27.04(13) 3_665 3_665
O4 Dy1 C7 95.39(14) . 3_665
O4 Dy1 C7 127.41(13) 2_655 3_665
O5 Dy1 C7 160.35(13) . 2_655
O5 Dy1 C7 79.14(14) 3_665 2_655
O5 Dy1 C7 98.92(15) 2_655 2_655
O3 Dy1 C7 101.79(13) 3_665 2_655
O3 Dy1 C7 27.08(13) 2_655 2_655
O3 Dy1 C7 73.59(13) . 2_655
O4 Dy1 C7 95.39(14) 3_665 2_655
O4 Dy1 C7 127.41(13) . 2_655
O4 Dy1 C7 27.04(13) 2_655 2_655
C7 Dy1 C7 100.45(13) 3_665 2_655
O1 Co1 O1 89.47(14) 2_765 3_675
O1 Co1 O1 89.47(14) 2_765 .
O1 Co1 O1 89.47(14) 3_675 .
O1 Co1 N1 88.28(15) 2_765 .
O1 Co1 N1 174.18(15) 3_675 .
O1 Co1 N1 85.15(14) . .
O1 Co1 N1 174.18(15) 2_765 3_675
O1 Co1 N1 85.15(14) 3_675 3_675
O1 Co1 N1 88.28(15) . 3_675
N1 Co1 N1 96.87(15) . 3_675
O1 Co1 N1 85.15(14) 2_765 2_765
O1 Co1 N1 88.28(15) 3_675 2_765
O1 Co1 N1 174.18(15) . 2_765
N1 Co1 N1 96.87(15) . 2_765
N1 Co1 N1 96.87(14) 3_675 2_765
N1 C1 C2 122.0(4) . .
N1 C1 C6 113.9(4) . .
C2 C1 C6 124.1(4) . .
C1 C2 C3 118.2(4) . .
C1 C2 C7 121.4(4) . .
C3 C2 C7 120.5(4) . .
C4 C3 C2 119.8(4) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 118.9(4) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 122.0(4) . .
N1 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
O2 C6 O1 127.1(4) . .
O2 C6 C1 121.0(4) . .
O1 C6 C1 111.9(4) . .
O4 C7 O3 121.0(5) . .
O4 C7 C2 118.9(4) . .
O3 C7 C2 120.1(4) . .
C5 N1 C1 119.1(4) . .
C5 N1 Co1 129.0(3) . .
C1 N1 Co1 111.6(3) . .
C6 O1 Co1 116.9(3) . .
C7 O3 Dy1 94.0(3) . .
C7 O4 Dy1 90.9(3) . .
Dy1 O5 H5A 109.3 . .
Dy1 O5 H5B 109.4 . .
H5A O5 H5B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O5 2.334(3) .
Dy1 O5 2.334(3) 3_665
Dy1 O5 2.334(3) 2_655
Dy1 O3 2.402(3) 3_665
Dy1 O3 2.402(3) 2_655
Dy1 O3 2.402(3) .
Dy1 O4 2.472(3) 3_665
Dy1 O4 2.472(3) .
Dy1 O4 2.472(3) 2_655
Dy1 C7 2.797(5) 3_665
Dy1 C7 2.797(5) 2_655
Co1 O1 1.888(3) 2_765
Co1 O1 1.888(3) 3_675
Co1 O1 1.888(3) .
Co1 N1 1.925(4) .
Co1 N1 1.925(4) 3_675
Co1 N1 1.925(4) 2_765
C1 N1 1.367(6) .
C1 C2 1.381(6) .
C1 C6 1.543(6) .
C2 C3 1.393(6) .
C2 C7 1.501(7) .
C3 C4 1.376(7) .
C3 H3 0.9300 .
C4 C5 1.396(7) .
C4 H4 0.9300 .
C5 N1 1.323(6) .
C5 H5 0.9300 .
C6 O2 1.200(6) .
C6 O1 1.296(5) .
C7 O4 1.271(6) .
C7 O3 1.276(6) .
O5 H5A 0.8500 .
O5 H5B 0.8500 .
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
O5 H5B O2 0.85 2.08 2.815(5) 143.9 3_665
O5 H5A O3 0.85 2.20 2.709(5) 118.6 3_666
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
N1 C1 C2 C3 -0.7(7) .
C6 C1 C2 C3 179.1(4) .
N1 C1 C2 C7 179.1(4) .
C6 C1 C2 C7 -1.0(7) .
C1 C2 C3 C4 -0.6(7) .
C7 C2 C3 C4 179.5(5) .
C2 C3 C4 C5 2.4(8) .
C3 C4 C5 N1 -2.9(8) .
N1 C1 C6 O2 178.0(4) .
C2 C1 C6 O2 -1.9(7) .
N1 C1 C6 O1 -0.4(5) .
C2 C1 C6 O1 179.7(4) .
C1 C2 C7 O4 -88.1(6) .
C3 C2 C7 O4 91.7(6) .
C1 C2 C7 O3 95.0(6) .
C3 C2 C7 O3 -85.2(6) .
C4 C5 N1 C1 1.6(7) .
C4 C5 N1 Co1 175.8(4) .
C2 C1 N1 C5 0.3(7) .
C6 C1 N1 C5 -179.6(4) .
C2 C1 N1 Co1 -174.9(4) .
C6 C1 N1 Co1 5.2(4) .
O1 Co1 N1 C5 -91.2(4) 2_765
O1 Co1 N1 C5 -158.4(13) 3_675
O1 Co1 N1 C5 179.2(4) .
N1 Co1 N1 C5 91.5(3) 3_675
N1 Co1 N1 C5 -6.3(4) 2_765
O1 Co1 N1 C1 83.4(3) 2_765
O1 Co1 N1 C1 16.1(16) 3_675
O1 Co1 N1 C1 -6.2(3) .
N1 Co1 N1 C1 -93.9(4) 3_675
N1 Co1 N1 C1 168.3(3) 2_765
O2 C6 O1 Co1 176.8(4) .
C1 C6 O1 Co1 -4.9(5) .
O1 Co1 O1 C6 -81.9(4) 2_765
O1 Co1 O1 C6 -171.4(3) 3_675
N1 Co1 O1 C6 6.4(3) .
N1 Co1 O1 C6 103.5(3) 3_675
N1 Co1 O1 C6 -104.2(15) 2_765
O4 C7 O3 Dy1 3.3(5) .
C2 C7 O3 Dy1 -179.8(4) .
O5 Dy1 O3 C7 -4.9(4) .
O5 Dy1 O3 C7 140.5(3) 3_665
O5 Dy1 O3 C7 72.2(3) 2_655
O3 Dy1 O3 C7 -80.6(4) 3_665
O3 Dy1 O3 C7 -159.6(3) 2_655
O4 Dy1 O3 C7 -102.9(3) 3_665
O4 Dy1 O3 C7 -1.8(3) .
O4 Dy1 O3 C7 144.3(3) 2_655
C7 Dy1 O3 C7 -89.9(2) 3_665
C7 Dy1 O3 C7 172.5(3) 2_655
O3 C7 O4 Dy1 -3.2(5) .
C2 C7 O4 Dy1 179.9(4) .
O5 Dy1 O4 C7 179.2(3) .
O5 Dy1 O4 C7 -142.2(3) 3_665
O5 Dy1 O4 C7 -95.1(3) 2_655
O3 Dy1 O4 C7 87.0(3) 3_665
O3 Dy1 O4 C7 28.9(3) 2_655
O3 Dy1 O4 C7 1.8(3) .
O4 Dy1 O4 C7 117.8(3) 3_665
O4 Dy1 O4 C7 -35.5(3) 2_655
C7 Dy1 O4 C7 102.5(4) 3_665
C7 Dy1 O4 C7 -5.1(3) 2_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.333 0.667 -0.060 355 241 ' '
