#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/92/4509265.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509265
loop_
_publ_author_name
'Michaelides, Adonis'
'Skoulika, Stavroula'
_publ_section_title
;
 Anion-Induced Formation of Lanthanide-Organic Chains From 3D Framework
 Solids. Anion Exchange in a Crystal-to-Crystal Manner
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2039
_journal_paper_doi               10.1021/cg801138e
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C3 H10 N0.5 O6.5 Pr0.5'
_chemical_formula_weight         227.57
_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                 122.59
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5940(10)
_cell_length_b                   16.1660(10)
_cell_length_c                   8.9100(10)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      4.7
_cell_volume                     1528.4(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  P4
_diffrn_measurement_method       scintillation
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1540
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.251
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.557
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1345
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                1305
_reflns_number_total             1345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801138esup4.cif
_cod_data_source_block           pradip3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C3 H10 N0.50 O6.50 Pr0.50'
_cod_database_code               4509265
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_calc_flag
_atom_site_refinement_flags
Pr1 Pr 0.0000 0.370298(17) 0.2500 0.0189(2) Uani 1 d S
O1 O 0.2108(3) 0.3171(2) 0.3065(5) 0.0286(8) Uani 1 d .
O2 O 0.1151(4) 0.4110(2) 0.0997(5) 0.0327(8) Uani 1 d .
O3 O 0.0000 0.5276(3) 0.2500 0.0501(16) Uani 1 d SD
O4 O 0.0554(4) 0.2494(3) 0.4486(5) 0.0322(9) Uani 1 d D
O5 O 0.1599(4) 0.4209(3) 0.5528(6) 0.0441(10) Uani 1 d D
C1 C 0.2077(6) 0.3596(3) 0.1892(8) 0.0273(12) Uani 1 d .
C2 C 0.3044(6) 0.3494(4) 0.1427(9) 0.0361(12) Uani 1 d .
H2A H 0.3864 0.3635 0.2459 0.043 Uiso 1 calc R
H2B H 0.2863 0.3882 0.0485 0.043 Uiso 1 calc R
C3 C 0.3102(6) 0.2626(4) 0.0820(9) 0.0443(14) Uani 1 d .
H3A H 0.3775 0.2601 0.0595 0.053 Uiso 1 calc R
H3B H 0.3302 0.2238 0.1768 0.053 Uiso 1 calc R
H3W H -0.050(8) 0.555(5) 0.133(10) 0.080 Uiso 1 d D
H4A H 0.104(7) 0.218(5) 0.504(12) 0.080 Uiso 1 d D
H4B H -0.042(6) 0.223(6) 0.343(11) 0.080 Uiso 1 d D
H5A H 0.160(9) 0.469(4) 0.605(13) 0.080 Uiso 1 d D
H5B H 0.238(7) 0.401(5) 0.636(12) 0.080 Uiso 1 d D
N1 N 0.4409(11) 0.4534(6) 0.9047(14) 0.043(2) Uani 0.50 d P
O2N O 0.3626(11) 0.5006(6) 0.9111(15) 0.057(2) Uani 0.50 d P
O3N O 0.5459(14) 0.4747(8) 0.962(2) 0.075(4) Uani 0.50 d P
O1N O 0.4048(6) 0.3901(3) 0.8077(9) 0.0661(18) Uani 1 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'
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'
N N 0.0061 0.0033 '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 O4 75.5(2) 6_556 .
O4 Pr1 O5 142.21(16) 6_556 .
O4 Pr1 O5 74.41(17) . .
O4 Pr1 O5 74.41(17) 6_556 6_556
O4 Pr1 O5 142.21(16) . 6_556
O5 Pr1 O5 141.5(2) . 6_556
O4 Pr1 O2 81.29(16) 6_556 .
O4 Pr1 O2 124.22(14) . .
O5 Pr1 O2 97.38(17) . .
O5 Pr1 O2 72.55(16) 6_556 .
O4 Pr1 O2 124.22(14) 6_556 6_556
O4 Pr1 O2 81.29(16) . 6_556
O5 Pr1 O2 72.55(16) . 6_556
O5 Pr1 O2 97.38(17) 6_556 6_556
O2 Pr1 O2 149.9(2) . 6_556
O4 Pr1 O3 142.27(11) 6_556 .
O4 Pr1 O3 142.27(11) . .
O5 Pr1 O3 70.75(12) . .
O5 Pr1 O3 70.75(12) 6_556 .
O2 Pr1 O3 74.94(10) . .
O2 Pr1 O3 74.94(10) 6_556 .
O4 Pr1 O1 74.43(15) 6_556 6_556
O4 Pr1 O1 74.89(15) . 6_556
O5 Pr1 O1 118.13(16) . 6_556
O5 Pr1 O1 75.47(15) 6_556 6_556
O2 Pr1 O1 143.95(14) . 6_556
O2 Pr1 O1 50.60(13) 6_556 6_556
O3 Pr1 O1 109.54(9) . 6_556
O4 Pr1 O1 74.89(15) 6_556 .
O4 Pr1 O1 74.43(15) . .
O5 Pr1 O1 75.47(15) . .
O5 Pr1 O1 118.13(16) 6_556 .
O2 Pr1 O1 50.60(13) . .
O2 Pr1 O1 143.95(14) 6_556 .
O3 Pr1 O1 109.54(9) . .
O1 Pr1 O1 140.92(19) 6_556 .
O4 Pr1 C1 98.56(16) 6_556 6_556
O4 Pr1 C1 76.03(15) . 6_556
O5 Pr1 C1 95.77(18) . 6_556
O5 Pr1 C1 86.45(18) 6_556 6_556
O2 Pr1 C1 158.31(15) . 6_556
O2 Pr1 C1 26.00(15) 6_556 6_556
O3 Pr1 C1 93.36(10) . 6_556
O1 Pr1 C1 24.62(15) 6_556 6_556
O1 Pr1 C1 150.45(14) . 6_556
O4 Pr1 C1 76.03(15) 6_556 .
O4 Pr1 C1 98.56(16) . .
O5 Pr1 C1 86.45(18) . .
O5 Pr1 C1 95.77(18) 6_556 .
O2 Pr1 C1 26.00(15) . .
O2 Pr1 C1 158.31(15) 6_556 .
O3 Pr1 C1 93.36(10) . .
O1 Pr1 C1 150.45(14) 6_556 .
O1 Pr1 C1 24.62(15) . .
C1 Pr1 C1 173.3(2) 6_556 .
C1 O1 Pr1 95.2(4) . .
C1 O2 Pr1 95.1(4) . .
Pr1 O3 H3W 117(6) . .
Pr1 O4 H4A 146(8) . .
Pr1 O4 H4B 87(6) . .
H4A O4 H4B 115(8) . .
Pr1 O5 H5A 128(6) . .
Pr1 O5 H5B 131(6) . .
H5A O5 H5B 100(7) . .
O1 C1 O2 119.0(6) . .
O1 C1 C2 121.1(6) . .
O2 C1 C2 119.8(6) . .
O1 C1 Pr1 60.2(3) . .
O2 C1 Pr1 58.9(3) . .
C2 C1 Pr1 174.4(4) . .
C1 C2 C3 113.8(6) . .
C1 C2 H2A 108.8 . .
C3 C2 H2A 108.8 . .
C1 C2 H2B 108.8 . .
C3 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
C3 C3 C2 112.5(8) 7 .
C3 C3 H3A 109.1 7 .
C2 C3 H3A 109.1 . .
C3 C3 H3B 109.1 7 .
C2 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
O3N N1 O2N 121.4(14) . .
O3N N1 O1N 116.0(15) . .
O2N N1 O1N 121.2(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O4 2.472(4) 6_556
Pr1 O4 2.472(4) .
Pr1 O5 2.480(5) .
Pr1 O5 2.480(5) 6_556
Pr1 O2 2.534(4) .
Pr1 O2 2.534(4) 6_556
Pr1 O3 2.542(6) .
Pr1 O1 2.569(4) 6_556
Pr1 O1 2.569(4) .
Pr1 C1 2.949(7) 6_556
Pr1 C1 2.949(7) .
O1 C1 1.233(8) .
O2 C1 1.298(8) .
O3 H3W 0.99(7) .
O4 H4A 0.75(6) .
O4 H4B 1.15(6) .
O5 H5A 0.91(7) .
O5 H5B 0.92(7) .
C1 C2 1.491(9) .
C2 C3 1.521(10) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C3 1.488(15) 7
C3 H3A 0.9700 .
C3 H3B 0.9700 .
N1 O3N 1.18(2) .
N1 O2N 1.271(18) .
N1 O1N 1.257(14) .
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
O4 Pr1 O1 C1 89.4(4) 6_556 .
O4 Pr1 O1 C1 168.1(4) . .
O5 Pr1 O1 C1 -114.3(4) . .
O5 Pr1 O1 C1 26.8(4) 6_556 .
O2 Pr1 O1 C1 -1.7(3) . .
O2 Pr1 O1 C1 -142.4(3) 6_556 .
O3 Pr1 O1 C1 -51.3(4) . .
O1 Pr1 O1 C1 128.7(4) 6_556 .
C1 Pr1 O1 C1 169.9(3) 6_556 .
O4 Pr1 O2 C1 -75.9(4) 6_556 .
O4 Pr1 O2 C1 -10.2(4) . .
O5 Pr1 O2 C1 65.9(4) . .
O5 Pr1 O2 C1 -152.2(4) 6_556 .
O2 Pr1 O2 C1 133.6(4) 6_556 .
O3 Pr1 O2 C1 133.6(4) . .
O1 Pr1 O2 C1 -123.7(4) 6_556 .
O1 Pr1 O2 C1 1.6(3) . .
C1 Pr1 O2 C1 -167.2(4) 6_556 .
Pr1 O1 C1 O2 2.9(6) . .
Pr1 O1 C1 C2 -173.7(5) . .
Pr1 O2 C1 O1 -3.0(6) . .
Pr1 O2 C1 C2 173.7(5) . .
O4 Pr1 C1 O1 -84.1(4) 6_556 .
O4 Pr1 C1 O1 -11.5(4) . .
O5 Pr1 C1 O1 62.1(4) . .
O5 Pr1 C1 O1 -156.5(3) 6_556 .
O2 Pr1 C1 O1 177.0(6) . .
O2 Pr1 C1 O1 76.4(5) 6_556 .
O3 Pr1 C1 O1 132.5(3) . .
O1 Pr1 C1 O1 -85.9(6) 6_556 .
O4 Pr1 C1 O2 98.9(4) 6_556 .
O4 Pr1 C1 O2 171.5(3) . .
O5 Pr1 C1 O2 -114.9(4) . .
O5 Pr1 C1 O2 26.5(4) 6_556 .
O2 Pr1 C1 O2 -100.6(7) 6_556 .
O3 Pr1 C1 O2 -44.4(3) . .
O1 Pr1 C1 O2 97.1(4) 6_556 .
O1 Pr1 C1 O2 -177.0(6) . .
O1 C1 C2 C3 58.7(8) . .
O2 C1 C2 C3 -117.9(7) . .
C1 C2 C3 C3 61.4(11) . 7
O3N N1 O2N O3N -30(2) . 5_667
O1N N1 O2N O3N 164.7(13) . 5_667
O2N N1 O3N O2N 56(3) . 5_667
O1N N1 O3N O2N -138(2) . 5_667
