#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/92/4509264.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_4509264
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 Sm0.5'
_chemical_formula_weight         232.29
_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                 122.590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.525(2)
_cell_length_b                   16.039(2)
_cell_length_c                   8.8530(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.8
_cell_volume                     1498.4(4)
_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 1.001
_diffrn_measured_fraction_theta_max 1.001
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1488
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.984
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1324
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+14.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                1277
_reflns_number_total             1324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801138esup3.cif
_cod_data_source_block           cesm11a
_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^)+(0.0400P)^2^+14.0000P] 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^)+(0.0400P)^2^+14.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1498.4(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C3 H10 N0.50 O6.50 Sm0.50'
_cod_database_code               4509264
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
Sm1 Sm 0.0000 0.370666(19) 0.2500 0.01478(15) Uani 1 d S
O1 O 0.2095(3) 0.3163(2) 0.3099(5) 0.0233(8) Uani 1 d .
O2 O 0.1148(4) 0.4116(2) 0.1023(5) 0.0268(8) Uani 1 d .
O3 O 0.0000 0.5271(4) 0.2500 0.0421(16) Uani 1 d SD
O4 O 0.0536(4) 0.2507(2) 0.4460(5) 0.0258(8) Uani 1 d D
O5 O 0.1583(4) 0.4209(3) 0.5472(6) 0.0376(10) Uani 1 d D
C1 C 0.2065(5) 0.3598(3) 0.1912(7) 0.0209(11) Uani 1 d .
C2 C 0.3122(5) 0.2626(4) 0.0880(8) 0.0334(13) Uani 1 d .
H2A H 0.3284 0.2238 0.1822 0.040 Uiso 1 calc R
H2B H 0.3822 0.2589 0.0706 0.040 Uiso 1 calc R
C3 C 0.3055(6) 0.3507(4) 0.1460(9) 0.0307(12) Uani 1 d .
H3A H 0.3875 0.3655 0.2501 0.037 Uiso 1 calc R
H3B H 0.2869 0.3891 0.0503 0.037 Uiso 1 calc R
H3W H -0.040(9) 0.560(5) 0.147(10) 0.080 Uiso 1 d D
H4A H 0.000(7) 0.209(5) 0.373(11) 0.080 Uiso 1 d D
H4B H 0.144(6) 0.229(6) 0.555(10) 0.080 Uiso 1 d D
H5A H 0.237(7) 0.406(6) 0.634(11) 0.080 Uiso 1 d D
H5B H 0.136(9) 0.475(4) 0.538(13) 0.080 Uiso 1 d D
N1 N 0.4393(11) 0.4539(7) 0.9048(15) 0.040(3) Uani 0.50 d P
O2N O 0.3697(12) 0.4985(7) 0.9248(17) 0.052(3) Uani 0.50 d P
O3N O 0.5508(11) 0.4738(8) 0.9669(17) 0.059(3) Uani 0.50 d P
O1N O 0.4041(5) 0.3901(3) 0.8061(8) 0.0588(16) 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'
Sm Sm -0.1638 3.4418 '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
O5 Sm1 O5 141.2(2) . 6_556
O5 Sm1 O4 141.93(14) . 6_556
O5 Sm1 O4 74.82(15) 6_556 6_556
O5 Sm1 O4 74.82(15) . .
O5 Sm1 O4 141.93(14) 6_556 .
O4 Sm1 O4 75.36(19) 6_556 .
O5 Sm1 O2 73.09(14) . 6_556
O5 Sm1 O2 96.67(15) 6_556 6_556
O4 Sm1 O2 124.53(13) 6_556 6_556
O4 Sm1 O2 81.35(13) . 6_556
O5 Sm1 O2 96.67(15) . .
O5 Sm1 O2 73.09(14) 6_556 .
O4 Sm1 O2 81.35(13) 6_556 .
O4 Sm1 O2 124.53(13) . .
O2 Sm1 O2 149.49(18) 6_556 .
O5 Sm1 O3 70.61(11) . .
O5 Sm1 O3 70.61(11) 6_556 .
O4 Sm1 O3 142.32(10) 6_556 .
O4 Sm1 O3 142.32(10) . .
O2 Sm1 O3 74.75(9) 6_556 .
O2 Sm1 O3 74.75(9) . .
O5 Sm1 O1 119.36(14) . 6_556
O5 Sm1 O1 74.82(14) 6_556 6_556
O4 Sm1 O1 73.84(13) 6_556 6_556
O4 Sm1 O1 74.55(13) . 6_556
O2 Sm1 O1 51.48(12) 6_556 6_556
O2 Sm1 O1 143.51(12) . 6_556
O3 Sm1 O1 110.13(8) . 6_556
O5 Sm1 O1 74.82(14) . .
O5 Sm1 O1 119.36(14) 6_556 .
O4 Sm1 O1 74.55(13) 6_556 .
O4 Sm1 O1 73.84(13) . .
O2 Sm1 O1 143.51(12) 6_556 .
O2 Sm1 O1 51.48(12) . .
O3 Sm1 O1 110.13(8) . .
O1 Sm1 O1 139.74(17) 6_556 .
O5 Sm1 C1 85.88(16) . .
O5 Sm1 C1 96.42(16) 6_556 .
O4 Sm1 C1 75.78(14) 6_556 .
O4 Sm1 C1 98.65(14) . .
O2 Sm1 C1 158.28(14) 6_556 .
O2 Sm1 C1 26.19(14) . .
O3 Sm1 C1 93.45(10) . .
O1 Sm1 C1 149.61(13) 6_556 .
O1 Sm1 C1 25.31(13) . .
O5 Sm1 C1 96.42(16) . 6_556
O5 Sm1 C1 85.88(16) 6_556 6_556
O4 Sm1 C1 98.65(14) 6_556 6_556
O4 Sm1 C1 75.78(14) . 6_556
O2 Sm1 C1 26.19(14) 6_556 6_556
O2 Sm1 C1 158.28(14) . 6_556
O3 Sm1 C1 93.45(10) . 6_556
O1 Sm1 C1 25.31(13) 6_556 6_556
O1 Sm1 C1 149.61(13) . 6_556
C1 Sm1 C1 173.10(19) . 6_556
C1 O1 Sm1 94.2(3) . .
C1 O2 Sm1 94.9(3) . .
Sm1 O3 H3W 125(6) . .
Sm1 O4 H4A 105(6) . .
Sm1 O4 H4B 130(5) . .
H4A O4 H4B 115(7) . .
Sm1 O5 H5A 136(6) . .
Sm1 O5 H5B 101(6) . .
H5A O5 H5B 119(8) . .
O1 C1 O2 119.3(5) . .
O1 C1 C3 121.1(5) . .
O2 C1 C3 119.5(5) . .
O1 C1 Sm1 60.5(3) . .
O2 C1 Sm1 58.9(3) . .
C3 C1 Sm1 175.2(4) . .
C3 C2 C2 111.9(6) . 7
C3 C2 H2A 109.2 . .
C2 C2 H2A 109.2 7 .
C3 C2 H2B 109.2 . .
C2 C2 H2B 109.2 7 .
H2A C2 H2B 107.9 . .
C1 C3 C2 112.6(5) . .
C1 C3 H3A 109.1 . .
C2 C3 H3A 109.1 . .
C1 C3 H3B 109.1 . .
C2 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
O2N N1 O3N 120.8(12) . .
O2N N1 O1N 124.7(12) . .
O3N N1 O1N 114.1(12) . .
O3N N1 O3N 81.9(10) . 5_667
O1N N1 O3N 162.9(12) . 5_667
O3N O2N N1 88.8(12) 5_667 .
O2N O3N N1 144.4(15) 5_667 .
O2N O3N N1 50.1(9) 5_667 5_667
N1 O3N N1 98.1(10) . 5_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O5 2.426(4) .
Sm1 O5 2.426(4) 6_556
Sm1 O4 2.430(4) 6_556
Sm1 O4 2.430(4) .
Sm1 O2 2.497(4) 6_556
Sm1 O2 2.497(4) .
Sm1 O3 2.509(6) .
Sm1 O1 2.535(4) 6_556
Sm1 O1 2.535(4) .
Sm1 C1 2.905(5) .
Sm1 C1 2.905(5) 6_556
O1 C1 1.245(6) .
O2 C1 1.287(7) .
O3 H3W 0.93(6) .
O4 H4A 0.92(6) .
O4 H4B 1.08(6) .
O5 H5A 0.90(6) .
O5 H5B 0.91(6) .
C1 C3 1.501(8) .
C2 C3 1.521(8) .
C2 C2 1.550(12) 7
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
N1 O2N 1.213(15) .
N1 O3N 1.235(16) .
N1 O1N 1.262(13) .
N1 O3N 1.581(17) 5_667
O2N O3N 1.039(15) 5_667
O3N O2N 1.039(15) 5_667
O3N N1 1.581(17) 5_667
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
O5 Sm1 O1 C1 -113.5(3) . .
O5 Sm1 O1 C1 27.2(3) 6_556 .
O4 Sm1 O1 C1 89.3(3) 6_556 .
O4 Sm1 O1 C1 168.2(3) . .
O2 Sm1 O1 C1 -142.7(3) 6_556 .
O2 Sm1 O1 C1 -1.8(3) . .
O3 Sm1 O1 C1 -51.3(3) . .
O1 Sm1 O1 C1 128.7(3) 6_556 .
C1 Sm1 O1 C1 170.0(3) 6_556 .
O5 Sm1 O2 C1 66.3(3) . .
O5 Sm1 O2 C1 -152.0(3) 6_556 .
O4 Sm1 O2 C1 -75.3(3) 6_556 .
O4 Sm1 O2 C1 -9.8(4) . .
O2 Sm1 O2 C1 134.1(3) 6_556 .
O3 Sm1 O2 C1 134.1(3) . .
O1 Sm1 O2 C1 -122.6(3) 6_556 .
O1 Sm1 O2 C1 1.8(3) . .
C1 Sm1 O2 C1 -167.0(4) 6_556 .
Sm1 O1 C1 O2 3.2(5) . .
Sm1 O1 C1 C3 -174.8(4) . .
Sm1 O2 C1 O1 -3.3(5) . .
Sm1 O2 C1 C3 174.7(4) . .
O5 Sm1 C1 O1 62.5(3) . .
O5 Sm1 C1 O1 -156.4(3) 6_556 .
O4 Sm1 C1 O1 -83.8(3) 6_556 .
O4 Sm1 C1 O1 -11.4(3) . .
O2 Sm1 C1 O1 76.9(5) 6_556 .
O2 Sm1 C1 O1 176.7(5) . .
O3 Sm1 C1 O1 132.8(3) . .
O1 Sm1 C1 O1 -85.6(5) 6_556 .
O5 Sm1 C1 O2 -114.2(3) . .
O5 Sm1 C1 O2 26.9(3) 6_556 .
O4 Sm1 C1 O2 99.4(3) 6_556 .
O4 Sm1 C1 O2 171.8(3) . .
O2 Sm1 C1 O2 -99.9(6) 6_556 .
O3 Sm1 C1 O2 -44.0(3) . .
O1 Sm1 C1 O2 97.7(4) 6_556 .
O1 Sm1 C1 O2 -176.7(5) . .
O1 C1 C3 C2 58.3(7) . .
O2 C1 C3 C2 -119.7(6) . .
C2 C2 C3 C1 63.9(8) 7 .
O3N N1 O2N O3N -20.9(19) . 5_667
O1N N1 O2N O3N 167.1(13) . 5_667
O2N N1 O3N O2N 38(3) . 5_667
O1N N1 O3N O2N -149(2) . 5_667
O3N N1 O3N O2N 24(2) 5_667 5_667
O2N N1 O3N N1 13.7(13) . 5_667
O1N N1 O3N N1 -173.5(11) . 5_667
O3N N1 O3N N1 0.000(2) 5_667 5_667
