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#$Date: 2021-04-26 09:58:47 +0300 (Mon, 26 Apr 2021) $
#$Revision: 264522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/20/1562066.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_1562066
loop_
_publ_author_name
'Greig, Natalie E.'
'Einkauf, Jeffrey D.'
'Clark, Jessica M.'
'Corcoran, Eric J.'
'Karram, Joseph P.'
'Kent, Charles A.'
'Eugene, Vadine E.'
'Chan, Benny C.'
'de Lill, Daniel T.'
_publ_section_title
;
 Luminescent lanthanide coordination polymers synthesized via in-situ
 hydrolysis of dimethyl-3,4-furandicarboxylate
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              402
_journal_page_last               409
_journal_paper_doi               10.1016/j.jssc.2015.01.014
_journal_volume                  225
_journal_year                    2015
_chemical_formula_sum            'C14 H4 O18 Pr2'
_chemical_formula_weight         741.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.7800(10)
_cell_angle_beta                 110.7830(10)
_cell_angle_gamma                116.4520(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2509(9)
_cell_length_b                   8.3435(9)
_cell_length_c                   8.7321(16)
_cell_measurement_reflns_used    106
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      28.3466
_cell_measurement_theta_min      3.5835
_cell_volume                     471.25(11)
_computing_cell_refinement       'APEX2 v2010.1-2 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010, 1, 0, 0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5545
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    5.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_density_diffrn    2.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.670
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.565
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.565
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0173
_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)+(0.0188P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                2149
_reflns_number_total             2211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-402.cif
_cod_data_source_block           3
_cod_database_code               1562066
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr Pr1 0.30218(2) 0.341412(19) 1.102621(17) 0.00711(6) Uani d . 1 . .
O O1 0.2286(3) 0.5737(3) 0.9906(3) 0.0139(4) Uani d . 1 . .
C C1 0.2442(4) 0.3861(4) 0.6972(4) 0.0083(5) Uani d . 1 . .
C C4 -0.3074(4) 0.0076(4) 0.4282(4) 0.0122(6) Uani d . 1 . .
H H4 -0.4322 -0.1037 0.3934 0.015 Uiso calc R 1 . .
C C3 -0.0748(4) 0.2715(4) 0.4271(4) 0.0112(6) Uani d . 1 . .
H H3 -0.0115 0.3727 0.3924 0.013 Uiso calc R 1 . .
C C6 -0.1257(4) -0.0252(4) 0.7082(4) 0.0081(5) Uani d . 1 . .
C C7 0.0746(4) 0.5780(4) 0.9765(4) 0.0117(6) Uani d . 1 . .
C C2 0.0207(4) 0.2488(4) 0.5781(4) 0.0088(5) Uani d . 1 . .
C C5 -0.1356(4) 0.0721(4) 0.5780(4) 0.0092(5) Uani d . 1 . .
O O7 0.3760(3) 0.5829(3) 1.3672(3) 0.0113(4) Uani d . 1 . .
O O9 -0.0279(3) 0.3070(3) 1.0728(3) 0.0128(4) Uani d . 1 . .
O O8 0.3727(3) 0.0803(3) 1.0543(3) 0.0151(4) Uani d . 1 . .
O O5 0.0217(3) 0.0648(3) 0.8590(3) 0.0125(4) Uani d . 1 . .
O O3 0.3332(3) 0.5296(3) 0.6580(3) 0.0108(4) Uani d . 1 . .
O O4 -0.2749(3) 0.1265(3) 0.3338(3) 0.0131(4) Uani d . 1 . .
O O6 -0.2695(3) -0.1960(3) 0.6625(3) 0.0115(4) Uani d . 1 . .
O O2 0.3453(3) 0.3600(3) 0.8295(3) 0.0092(4) Uani d . 1 . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O5 Pr1 O1 . . 96.03(7)
O5 Pr1 O8 . . 67.67(7)
O1 Pr1 O8 . . 148.07(7)
O5 Pr1 O9 . . 70.56(7)
O1 Pr1 O9 . . 65.02(6)
O8 Pr1 O9 . . 127.62(7)
O5 Pr1 O7 . . 140.15(7)
O1 Pr1 O7 . . 74.75(7)
O8 Pr1 O7 . . 135.35(7)
O9 Pr1 O7 . . 70.48(7)
O5 Pr1 O2 . . 70.39(7)
O1 Pr1 O2 . . 67.74(6)
O8 Pr1 O2 . . 80.71(7)
O9 Pr1 O2 . . 113.11(6)
O7 Pr1 O2 . . 134.43(6)
O5 Pr1 O6 . 2_557 96.59(7)
O1 Pr1 O6 . 2_557 136.74(7)
O8 Pr1 O6 . 2_557 74.22(7)
O9 Pr1 O6 . 2_557 80.74(7)
O7 Pr1 O6 . 2_557 69.19(6)
O2 Pr1 O6 . 2_557 154.72(7)
O5 Pr1 O3 . 2_667 140.95(7)
O1 Pr1 O3 . 2_667 117.89(7)
O8 Pr1 O3 . 2_667 73.28(7)
O9 Pr1 O3 . 2_667 139.63(7)
O7 Pr1 O3 . 2_667 72.01(7)
O2 Pr1 O3 . 2_667 103.57(6)
O6 Pr1 O3 2_557 2_667 72.48(6)
O5 Pr1 O2 . 2_667 137.38(6)
O1 Pr1 O2 . 2_667 72.66(7)
O8 Pr1 O2 . 2_667 100.26(7)
O9 Pr1 O2 . 2_667 132.03(6)
O7 Pr1 O2 . 2_667 77.71(6)
O2 Pr1 O2 . 2_667 67.29(7)
O6 Pr1 O2 2_557 2_667 120.10(6)
O3 Pr1 O2 2_667 2_667 50.01(6)
O5 Pr1 C1 . 2_667 147.41(7)
O1 Pr1 C1 . 2_667 95.19(7)
O8 Pr1 C1 . 2_667 87.14(7)
O9 Pr1 C1 . 2_667 141.36(7)
O7 Pr1 C1 . 2_667 72.41(7)
O2 Pr1 C1 . 2_667 85.92(7)
O6 Pr1 C1 2_557 2_667 95.92(7)
O3 Pr1 C1 2_667 2_667 24.83(7)
O2 Pr1 C1 2_667 2_667 25.20(7)
C7 O1 Pr1 . . 121.70(18)
O3 C1 O2 . . 120.4(3)
O3 C1 C2 . . 116.7(2)
O2 C1 C2 . . 122.8(2)
O3 C1 Pr1 . 2_667 58.85(14)
O2 C1 Pr1 . 2_667 61.65(14)
C2 C1 Pr1 . 2_667 173.18(19)
C5 C4 O4 . . 111.6(2)
C5 C4 H4 . . 124.2
O4 C4 H4 . . 124.2
O4 C3 C2 . . 111.0(2)
O4 C3 H3 . . 124.5
C2 C3 H3 . . 124.5
O5 C6 O6 . . 122.5(3)
O5 C6 C5 . . 119.0(2)
O6 C6 C5 . . 118.5(2)
O1 C7 O9 . 2_567 126.5(3)
O1 C7 C7 . 2_567 116.0(3)
O9 C7 C7 2_567 2_567 117.5(3)
C3 C2 C5 . . 105.7(2)
C3 C2 C1 . . 120.4(2)
C5 C2 C1 . . 133.9(3)
C4 C5 C2 . . 105.3(2)
C4 C5 C6 . . 123.6(3)
C2 C5 C6 . . 131.0(3)
C7 O9 Pr1 2_567 . 119.66(18)
C6 O5 Pr1 . . 155.62(19)
C1 O3 Pr1 . 2_667 96.32(17)
C3 O4 C4 . . 106.5(2)
C6 O6 Pr1 . 2_557 119.14(17)
C1 O2 Pr1 . . 129.11(17)
C1 O2 Pr1 . 2_667 93.15(16)
Pr1 O2 Pr1 . 2_667 112.71(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pr1 O5 . 2.372(2)
Pr1 O1 . 2.494(2)
Pr1 O8 . 2.514(2)
Pr1 O9 . 2.520(2)
Pr1 O7 . 2.533(2)
Pr1 O2 . 2.548(2)
Pr1 O6 2_557 2.555(2)
Pr1 O3 2_667 2.573(2)
Pr1 O2 2_667 2.634(2)
Pr1 C1 2_667 2.989(3)
O1 C7 . 1.249(3)
C1 O3 . 1.263(3)
C1 O2 . 1.275(3)
C1 C2 . 1.493(4)
C1 Pr1 2_667 2.989(3)
C4 C5 . 1.351(4)
C4 O4 . 1.370(3)
C4 H4 . 0.93
C3 O4 . 1.361(3)
C3 C2 . 1.363(4)
C3 H3 . 0.93
C6 O5 . 1.249(3)
C6 O6 . 1.265(3)
C6 C5 . 1.483(4)
C7 O9 2_567 1.256(4)
C7 C7 2_567 1.567(6)
C2 C5 . 1.463(4)
O9 C7 2_567 1.256(4)
O3 Pr1 2_667 2.573(2)
O6 Pr1 2_557 2.555(2)
O2 Pr1 2_667 2.6341(19)
