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#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210979.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_7210979
loop_
_publ_author_name
'Cai, Li-Zhen'
'Wang, Ming-Sheng'
'Wang, Shuai-Hua'
'Li, Pei-Xin'
'Guo, Guo-Cong'
'Huang, Jin-Shun'
_publ_section_title
;
 Syntheses, structures, and magnetic properties of one-dimensional
 coordination polymers based on N-succinopyridine ligand
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7670
_journal_paper_doi               10.1039/c3ce41050a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C9 H16 Cl2 N O8 Pr'
_chemical_formula_weight         478.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                98.042(13)
_cell_angle_beta                 103.190(8)
_cell_angle_gamma                110.599(9)
_cell_formula_units_Z            2
_cell_length_a                   7.18980(10)
_cell_length_b                   10.04190(10)
_cell_length_c                   12.11000(10)
_cell_measurement_temperature    293(2)
_cell_volume                     773.24(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5265
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    3.530
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2521
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0145
_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)+(0.0186P)²+0.3800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0362
_reflns_number_gt                2442
_reflns_number_total             2521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41050a.txt
_cod_data_source_block           2
_cod_original_cell_volume        773.237(15)
_cod_database_code               7210979
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
Pr1 Pr -0.013504(14) 0.109331(11) 0.372909(8) 0.01622(4) Uani 1 1 d .
Cl2 Cl 0.30648(9) 0.01711(7) 0.07305(5) 0.03703(14) Uani 1 1 d .
O1 O -0.3374(2) -0.10371(16) 0.32706(12) 0.0271(3) Uani 1 1 d .
O4 O -0.9121(2) -0.08129(15) 0.43256(12) 0.0223(3) Uani 1 1 d .
O4W O 0.1156(2) 0.38702(16) 0.42285(12) 0.0271(3) Uani 1 1 d D
H4WA H 0.028(2) 0.424(2) 0.4040(19) 0.041 Uiso 1 1 d D
H4WB H 0.178(3) 0.423(3) 0.4947(9) 0.041 Uiso 1 1 d D
O2 O -0.3178(2) -0.22916(16) 0.46518(12) 0.0251(3) Uani 1 1 d .
O3 O -0.7428(2) -0.19863(18) 0.52145(12) 0.0318(4) Uani 1 1 d .
C4 C -0.8069(3) -0.1606(2) 0.43274(16) 0.0181(4) Uani 1 1 d .
O3W O -0.2201(3) 0.18709(18) 0.22117(13) 0.0360(4) Uani 1 1 d D
H3WA H -0.331(3) 0.130(2) 0.1678(18) 0.054 Uiso 1 1 d D
H3WB H -0.232(3) 0.2680(14) 0.236(2) 0.054 Uiso 1 1 d D
O2W O -0.0772(2) -0.04777(19) 0.17049(13) 0.0345(4) Uani 1 1 d D
H2WA H -0.160(3) -0.037(3) 0.1143(16) 0.052 Uiso 1 1 d D
H2WB H 0.027(2) -0.041(3) 0.1479(18) 0.052 Uiso 1 1 d D
O1W O 0.3088(2) 0.1877(2) 0.30778(14) 0.0408(4) Uani 1 1 d D
H1WA H 0.330(3) 0.157(3) 0.2455(13) 0.061 Uiso 1 1 d D
H1WB H 0.426(2) 0.230(3) 0.3584(16) 0.061 Uiso 1 1 d D
C3 C -0.7752(3) -0.2098(2) 0.31726(17) 0.0226(4) Uani 1 1 d .
H3A H -0.7084 -0.1239 0.2902 0.027 Uiso 1 1 calc R
H3B H -0.9102 -0.2673 0.2602 0.027 Uiso 1 1 calc R
Cl1 Cl -0.23808(10) 0.48272(7) 0.30552(5) 0.03990(14) Uani 1 1 d .
N1 N -0.6838(2) -0.38816(18) 0.20351(13) 0.0181(4) Uani 1 1 d .
C1 C -0.4100(3) -0.2027(2) 0.37637(16) 0.0168(4) Uani 1 1 d .
C2 C -0.6442(3) -0.3002(2) 0.32314(15) 0.0163(4) Uani 1 1 d .
H2A H -0.6852 -0.3679 0.3726 0.020 Uiso 1 1 calc R
C9 C -0.6652(3) -0.3224(3) 0.11428(18) 0.0281(5) Uani 1 1 d .
H9A H -0.6272 -0.2216 0.1269 0.034 Uiso 1 1 calc R
C8 C -0.7029(4) -0.4049(3) 0.00490(19) 0.0371(6) Uani 1 1 d .
H8A H -0.6905 -0.3601 -0.0568 0.044 Uiso 1 1 calc R
C5 C -0.7364(4) -0.5329(2) 0.18683(19) 0.0296(5) Uani 1 1 d .
H5A H -0.7459 -0.5763 0.2495 0.036 Uiso 1 1 calc R
C6 C -0.7763(4) -0.6178(3) 0.0782(2) 0.0418(6) Uani 1 1 d .
H6A H -0.8153 -0.7186 0.0668 0.050 Uiso 1 1 calc R
C7 C -0.7585(4) -0.5529(3) -0.0133(2) 0.0381(6) Uani 1 1 d .
H7A H -0.7840 -0.6092 -0.0873 0.046 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Pr1 O1 74.97(5) 1_655 .
O4 Pr1 O2 72.24(5) 1_655 2_556
O1 Pr1 O2 137.09(5) . 2_556
O4 Pr1 O3W 148.64(5) 1_655 .
O1 Pr1 O3W 83.55(5) . .
O2 Pr1 O3W 136.49(5) 2_556 .
O4 Pr1 O1W 85.94(6) 1_655 .
O1 Pr1 O1W 138.25(5) . .
O2 Pr1 O1W 65.52(5) 2_556 .
O3W Pr1 O1W 95.61(6) . .
O4 Pr1 O4W 139.74(5) 1_655 .
O1 Pr1 O4W 138.92(5) . .
O2 Pr1 O4W 67.51(5) 2_556 .
O3W Pr1 O4W 70.22(5) . .
O1W Pr1 O4W 77.11(6) . .
O4 Pr1 O4 71.97(5) 1_655 2_456
O1 Pr1 O4 73.42(5) . 2_456
O2 Pr1 O4 70.64(4) 2_556 2_456
O3W Pr1 O4 123.47(5) . 2_456
O1W Pr1 O4 135.15(5) . 2_456
O4W Pr1 O4 94.94(5) . 2_456
O4 Pr1 O2W 80.76(5) 1_655 .
O1 Pr1 O2W 71.78(5) . .
O2 Pr1 O2W 127.66(5) 2_556 .
O3W Pr1 O2W 70.85(6) . .
O1W Pr1 O2W 68.66(5) . .
O4W Pr1 O2W 124.20(5) . .
O4 Pr1 O2W 140.16(5) 2_456 .
O4 Pr1 O3 118.81(5) 1_655 2_456
O1 Pr1 O3 74.28(5) . 2_456
O2 Pr1 O3 98.30(5) 2_556 2_456
O3W Pr1 O3 75.41(5) . 2_456
O1W Pr1 O3 145.97(6) . 2_456
O4W Pr1 O3 68.94(5) . 2_456
O4 Pr1 O3 49.03(4) 2_456 2_456
O2W Pr1 O3 134.04(5) . 2_456
O4 Pr1 C4 96.56(5) 1_655 2_456
O1 Pr1 C4 75.01(5) . 2_456
O2 Pr1 C4 82.01(5) 2_556 2_456
O3W Pr1 C4 99.66(6) . 2_456
O1W Pr1 C4 145.05(5) . 2_456
O4W Pr1 C4 78.82(5) . 2_456
O4 Pr1 C4 25.01(5) 2_456 2_456
O2W Pr1 C4 146.23(5) . 2_456
O3 Pr1 C4 24.32(5) 2_456 2_456
O4 Pr1 Pr1 37.20(3) 1_655 2_556
O1 Pr1 Pr1 70.31(3) . 2_556
O2 Pr1 Pr1 66.82(3) 2_556 2_556
O3W Pr1 Pr1 149.63(4) . 2_556
O1W Pr1 Pr1 114.10(5) . 2_556
O4W Pr1 Pr1 120.83(3) . 2_556
O4 Pr1 Pr1 34.77(3) 2_456 2_556
O2W Pr1 Pr1 113.07(4) . 2_556
O3 Pr1 Pr1 82.65(3) 2_456 2_556
C4 Pr1 Pr1 59.50(4) 2_456 2_556
C1 O1 Pr1 135.38(12) . .
C4 O4 Pr1 152.87(12) . 1_455
C4 O4 Pr1 96.91(11) . 2_456
Pr1 O4 Pr1 108.03(5) 1_455 2_456
C1 O2 Pr1 138.78(12) . 2_556
C4 O3 Pr1 91.23(12) . 2_456
O3 C4 O4 121.35(17) . .
O3 C4 C3 122.66(18) . .
O4 C4 C3 115.93(17) . .
O3 C4 Pr1 64.45(10) . 2_456
O4 C4 Pr1 58.08(9) . 2_456
C3 C4 Pr1 165.08(12) . 2_456
C4 C3 C2 113.75(16) . .
C5 N1 C9 120.74(17) . .
C5 N1 C2 118.74(17) . .
C9 N1 C2 120.51(17) . .
O2 C1 O1 127.86(17) . .
O2 C1 C2 116.11(16) . .
O1 C1 C2 116.00(16) . .
N1 C2 C3 109.91(15) . .
N1 C2 C1 109.77(14) . .
C3 C2 C1 111.56(16) . .
N1 C9 C8 119.7(2) . .
C7 C8 C9 120.0(2) . .
N1 C5 C6 120.6(2) . .
C7 C6 C5 119.4(2) . .
C8 C7 C6 119.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O4 2.4178(15) 1_655
Pr1 O1 2.4248(14) .
Pr1 O2 2.4816(13) 2_556
Pr1 O3W 2.4829(16) .
Pr1 O1W 2.5171(15) .
Pr1 O4W 2.5404(15) .
Pr1 O4 2.5631(14) 2_456
Pr1 O2W 2.5700(15) .
Pr1 O3 2.7052(15) 2_456
Pr1 C4 2.9978(19) 2_456
Pr1 Pr1 4.0314(4) 2_556
O1 C1 1.249(2) .
O4 C4 1.277(3) .
O4 Pr1 2.4178(15) 1_455
O4 Pr1 2.5631(13) 2_456
O2 C1 1.243(2) .
O2 Pr1 2.4816(13) 2_556
O3 C4 1.235(2) .
O3 Pr1 2.7052(15) 2_456
C4 C3 1.511(3) .
C4 Pr1 2.9978(19) 2_456
C3 C2 1.519(3) .
N1 C5 1.339(3) .
N1 C9 1.351(3) .
N1 C2 1.495(2) .
C1 C2 1.542(2) .
C9 C8 1.374(3) .
C8 C7 1.366(4) .
C5 C6 1.371(3) .
C6 C7 1.371(4) .
