#------------------------------------------------------------------------------
#$Date: 2021-05-28 12:55:18 +0300 (Fri, 28 May 2021) $
#$Revision: 265584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/29/1562959.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_1562959
loop_
_publ_author_name
'Zhuang, Gui-lin'
'Chen, Wu-lin'
'Zheng, Jun'
'Yu, Hui-you'
'Wang, Jian-guo'
_publ_section_title
;
 N-(sulfoethyl) iminodiacetic acid-based lanthanide coordination polymers:
 Synthesis, magnetism and quantum Monte Carlo studies
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              284
_journal_page_last               288
_journal_paper_doi               10.1016/j.jssc.2012.04.031
_journal_volume                  192
_journal_year                    2012
_chemical_formula_sum            'C6 H20 N O13 Pr S'
_chemical_formula_weight         487.20
_space_group_IT_number           32
_space_group_name_Hall           'P 2 -2ab'
_space_group_name_H-M_alt        'P b a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5754(2)
_cell_length_b                   16.1852(3)
_cell_length_c                   8.6096(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1613.01(6)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CrysAlis CCD, Oxford Diffraction Ltd.'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4467
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  0.6443
_exptl_absorpt_correction_T_min  0.5006
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0249
_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)+(0.0313P)²+2.0989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                2070
_reflns_number_total             2361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-192-284.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      Pba2
_cod_database_code               1562959
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.5000 0.0000 0.10083(5) 0.01683(15) Uani 1 2 d S . .
Pr2 Pr 0.0000 0.0000 0.01658(4) 0.01757(16) Uani 1 2 d S . .
S1 S 0.64655(12) 0.08433(10) 0.4510(3) 0.0274(3) Uani 1 1 d . . .
O1 O 0.6373(4) 0.2374(2) -0.0988(6) 0.0364(12) Uani 1 1 d . . .
O2 O 0.6256(3) 0.1149(2) 0.0158(7) 0.0269(10) Uani 1 1 d . . .
O3 O 0.1458(3) 0.0991(2) 0.1209(6) 0.0243(10) Uani 1 1 d . . .
O4 O 0.3137(3) 0.0583(2) 0.0235(6) 0.0251(9) Uani 1 1 d . . .
O5 O 0.7436(3) 0.1391(3) 0.4190(5) 0.0340(11) Uani 1 1 d . . .
O6 O 0.6575(4) 0.0421(3) 0.5971(6) 0.0424(13) Uani 1 1 d . . .
O7 O 0.6259(4) 0.0259(3) 0.3234(6) 0.0312(11) Uani 1 1 d . . .
O1W O 0.5000 0.0000 -0.1834(14) 0.050(3) Uani 1 2 d S . .
O2W O -0.1692(4) 0.0156(3) -0.1676(6) 0.0284(11) Uani 1 1 d . . .
O3W O 0.0176(3) 0.1250(3) -0.1648(6) 0.0286(11) Uani 1 1 d . . .
O4W O 0.0000 0.0000 0.3153(14) 0.040(3) Uani 1 2 d S . .
O5W O -0.1484(3) 0.1011(2) 0.1233(6) 0.0267(10) Uani 1 1 d . . .
O6W O 0.1373(5) 0.0856(4) 0.5330(7) 0.0626(16) Uani 1 1 d . . .
O7W O -0.1757(4) 0.1961(3) -0.2806(7) 0.0512(14) Uani 1 1 d . . .
N1 N 0.4425(4) 0.1600(3) 0.1938(6) 0.0205(11) Uani 1 1 d . . .
C1 C 0.5881(4) 0.1860(3) -0.0156(7) 0.0233(14) Uani 1 1 d . . .
C2 C 0.4684(5) 0.2077(4) 0.0513(9) 0.0261(14) Uani 1 1 d . . .
H2A H 0.4659 0.2663 0.0750 0.031 Uiso 1 1 calc R . .
H2B H 0.4097 0.1964 -0.0262 0.031 Uiso 1 1 calc R . .
C3 C 0.3158(4) 0.1611(3) 0.2215(7) 0.0229(13) Uani 1 1 d . . .
H3A H 0.2866 0.2166 0.2055 0.027 Uiso 1 1 calc R . .
H3B H 0.3003 0.1457 0.3284 0.027 Uiso 1 1 calc R . .
C4 C 0.2533(4) 0.1019(3) 0.1134(7) 0.0219(12) Uani 1 1 d . . .
C5 C 0.5026(5) 0.2024(4) 0.3242(8) 0.0292(15) Uani 1 1 d . . .
H5A H 0.4579 0.2506 0.3538 0.035 Uiso 1 1 calc R . .
H5B H 0.5772 0.2215 0.2878 0.035 Uiso 1 1 calc R . .
C6 C 0.5208(5) 0.1488(4) 0.4670(9) 0.0332(16) Uani 1 1 d . . .
H6A H 0.4533 0.1143 0.4823 0.040 Uiso 1 1 calc R . .
H6B H 0.5286 0.1841 0.5574 0.040 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'
S S 0.1246 0.1234 '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
O7 Pr1 O7 76.7(2) . 2_655
O7 Pr1 O4 75.74(15) . 2_655
O7 Pr1 O4 132.31(16) 2_655 2_655
O7 Pr1 O4 132.31(16) . .
O7 Pr1 O4 75.74(15) 2_655 .
O4 Pr1 O4 148.4(2) 2_655 .
O7 Pr1 O1W 141.65(11) . .
O7 Pr1 O1W 141.65(11) 2_655 .
O4 Pr1 O1W 74.21(12) 2_655 .
O4 Pr1 O1W 74.21(12) . .
O7 Pr1 O2 135.40(16) . 2_655
O7 Pr1 O2 75.69(17) 2_655 2_655
O4 Pr1 O2 98.49(13) 2_655 2_655
O4 Pr1 O2 72.01(12) . 2_655
O1W Pr1 O2 72.76(13) . 2_655
O7 Pr1 O2 75.69(17) . .
O7 Pr1 O2 135.40(16) 2_655 .
O4 Pr1 O2 72.01(12) 2_655 .
O4 Pr1 O2 98.49(13) . .
O1W Pr1 O2 72.76(13) . .
O2 Pr1 O2 145.5(3) 2_655 .
O7 Pr1 N1 76.02(15) . .
O7 Pr1 N1 77.98(15) 2_655 .
O4 Pr1 N1 130.26(12) 2_655 .
O4 Pr1 N1 60.65(13) . .
O1W Pr1 N1 106.67(11) . .
O2 Pr1 N1 130.01(12) 2_655 .
O2 Pr1 N1 61.77(13) . .
O7 Pr1 N1 77.98(15) . 2_655
O7 Pr1 N1 76.02(15) 2_655 2_655
O4 Pr1 N1 60.65(13) 2_655 2_655
O4 Pr1 N1 130.26(12) . 2_655
O1W Pr1 N1 106.67(11) . 2_655
O2 Pr1 N1 61.77(13) 2_655 2_655
O2 Pr1 N1 130.01(12) . 2_655
N1 Pr1 N1 146.7(2) . 2_655
O3 Pr2 O3 137.8(2) . 2
O3 Pr2 O2W 133.17(14) . .
O3 Pr2 O2W 76.50(14) 2 .
O3 Pr2 O2W 76.50(14) . 2
O3 Pr2 O2W 133.17(14) 2 2
O2W Pr2 O2W 102.5(2) . 2
O3 Pr2 O5W 80.01(14) . 2
O3 Pr2 O5W 85.04(14) 2 2
O2W Pr2 O5W 144.35(14) . 2
O2W Pr2 O5W 68.88(15) 2 2
O3 Pr2 O5W 85.04(14) . .
O3 Pr2 O5W 80.01(14) 2 .
O2W Pr2 O5W 68.88(15) . .
O2W Pr2 O5W 144.35(14) 2 .
O5W Pr2 O5W 137.7(2) 2 .
O3 Pr2 O3W 141.27(13) . 2
O3 Pr2 O3W 70.01(15) 2 2
O2W Pr2 O3W 68.67(14) . 2
O2W Pr2 O3W 66.51(14) 2 2
O5W Pr2 O3W 76.47(14) 2 2
O5W Pr2 O3W 132.36(13) . 2
O3 Pr2 O3W 70.01(15) . .
O3 Pr2 O3W 141.27(13) 2 .
O2W Pr2 O3W 66.51(14) . .
O2W Pr2 O3W 68.67(14) 2 .
O5W Pr2 O3W 132.36(13) 2 .
O5W Pr2 O3W 76.47(14) . .
O3W Pr2 O3W 105.0(2) 2 .
O3 Pr2 O4W 68.91(11) . .
O3 Pr2 O4W 68.91(11) 2 .
O2W Pr2 O4W 128.76(11) . .
O2W Pr2 O4W 128.76(11) 2 .
O5W Pr2 O4W 68.83(11) 2 .
O5W Pr2 O4W 68.83(11) . .
O3W Pr2 O4W 127.51(11) 2 .
O3W Pr2 O4W 127.51(11) . .
O6 S1 O5 112.8(3) . .
O6 S1 O7 111.2(3) . .
O5 S1 O7 112.1(3) . .
O6 S1 C6 106.3(3) . .
O5 S1 C6 106.6(3) . .
O7 S1 C6 107.4(3) . .
C1 O2 Pr1 123.3(3) . .
C4 O3 Pr2 132.9(4) . .
C4 O4 Pr1 122.6(4) . .
S1 O7 Pr1 142.5(3) . .
C2 N1 C3 109.1(4) . .
C2 N1 C5 106.8(4) . .
C3 N1 C5 109.6(4) . .
C2 N1 Pr1 101.4(3) . .
C3 N1 Pr1 107.0(3) . .
C5 N1 Pr1 122.2(3) . .
O1 C1 O2 125.5(5) . .
O1 C1 C2 118.4(5) . .
O2 C1 C2 116.0(5) . .
N1 C2 C1 111.9(5) . .
N1 C3 C4 111.4(5) . .
O3 C4 O4 124.4(6) . .
O3 C4 C3 117.8(5) . .
O4 C4 C3 117.7(5) . .
N1 C5 C6 114.4(5) . .
C5 C6 S1 112.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O7 2.444(5) .
Pr1 O7 2.444(5) 2_655
Pr1 O4 2.446(4) 2_655
Pr1 O4 2.446(4) .
Pr1 O1W 2.447(12) .
Pr1 O2 2.472(4) 2_655
Pr1 O2 2.472(4) .
Pr1 N1 2.791(5) .
Pr1 N1 2.791(5) 2_655
Pr2 O3 2.495(4) .
Pr2 O3 2.495(4) 2
Pr2 O2W 2.533(5) .
Pr2 O2W 2.533(5) 2
Pr2 O5W 2.544(4) 2
Pr2 O5W 2.544(4) .
Pr2 O3W 2.564(5) 2
Pr2 O3W 2.564(5) .
Pr2 O4W 2.572(12) .
S1 O6 1.438(5) .
S1 O5 1.458(4) .
S1 O7 1.469(5) .
S1 C6 1.797(6) .
O1 C1 1.237(7) .
O2 C1 1.258(6) .
O3 C4 1.247(6) .
O4 C4 1.260(7) .
N1 C2 1.481(8) .
N1 C3 1.486(6) .
N1 C5 1.488(8) .
C1 C2 1.541(7) .
C3 C4 1.519(8) .
C5 C6 1.518(10) .
