#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/92/4509266.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_4509266
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 Gd0.5 N0.5 O6.5'
_chemical_formula_weight         235.74
_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                 122.58
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.4740(10)
_cell_length_b                   15.9780(10)
_cell_length_c                   8.829
_cell_measurement_reflns_used    57
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      4.9
_cell_volume                     1482.80(15)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1499
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.538
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1308
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0507P)²+13.3420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                1287
_reflns_number_total             1308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801138esup5.cif
_cod_data_source_block           gdadnsa
_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^)+(0.0507P)^2^+13.3420P] 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^)+(0.0507P)^2^+13.3420P] 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 Gd0.50 N0.50 O6.50'
_cod_database_code               4509266
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
Gd1 Gd 0.0000 0.371079(15) 0.2500 0.01638(13) Uani 1 d S
O1 O 0.2084(3) 0.3161(2) 0.3110(4) 0.0251(7) Uani 1 d .
O2 O 0.1142(3) 0.4121(2) 0.1040(5) 0.0295(7) Uani 1 d .
O3 O 0.0000 0.5264(3) 0.2500 0.0427(14) Uani 1 d SD
O4 O 0.0523(3) 0.2526(2) 0.4444(5) 0.0274(7) Uani 1 d D
O5 O -0.1574(4) 0.4213(2) -0.0426(5) 0.0392(9) Uani 1 d D
C1 C 0.2054(5) 0.3600(3) 0.1920(7) 0.0234(10) Uani 1 d .
C2 C 0.3061(5) 0.3501(4) 0.1488(8) 0.0319(11) Uani 1 d .
H2A H 0.3882 0.3644 0.2541 0.038 Uiso 1 calc R
H2B H 0.2889 0.3888 0.0537 0.038 Uiso 1 calc R
C3 C 0.3119(5) 0.2618(4) 0.0900(7) 0.0358(12) Uani 1 d .
H3A H 0.3251 0.2226 0.1825 0.043 Uiso 1 calc R
H3B H 0.3837 0.2572 0.0762 0.043 Uiso 1 calc R
N1 N 0.0613(10) 0.0463(6) 0.0972(14) 0.045(2) Uani 0.50 d P
O1N O 0.0962(5) 0.1105(3) 0.1945(7) 0.0615(15) Uani 1 d .
O2N O 0.1295(10) 0.0016(6) 0.0718(15) 0.052(2) Uani 0.50 d P
O3N O -0.0518(11) 0.0251(7) 0.0327(16) 0.064(3) Uani 0.50 d P
H5A H -0.237(6) 0.406(6) -0.118(11) 0.080 Uiso 1 d D
H5B H -0.089(6) 0.446(5) -0.027(12) 0.080 Uiso 1 d D
H4A H -0.001(7) 0.211(5) 0.372(10) 0.080 Uiso 1 d D
H4B H 0.144(6) 0.232(5) 0.567(9) 0.080 Uiso 1 d D
H3W H -0.079(7) 0.546(5) 0.107(9) 0.080 Uiso 1 d 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'
Gd Gd -0.1653 3.9035 '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 Gd1 O5 140.77(19) 2 .
O5 Gd1 O4 141.93(13) 2 2
O5 Gd1 O4 75.10(13) . 2
O5 Gd1 O4 75.10(13) 2 .
O5 Gd1 O4 141.93(13) . .
O4 Gd1 O4 75.70(17) 2 .
O5 Gd1 O2 96.10(14) 2 .
O5 Gd1 O2 73.47(13) . .
O4 Gd1 O2 81.20(12) 2 .
O4 Gd1 O2 124.90(11) . .
O5 Gd1 O2 73.47(13) 2 2
O5 Gd1 O2 96.10(14) . 2
O4 Gd1 O2 124.90(12) 2 2
O4 Gd1 O2 81.20(12) . 2
O2 Gd1 O2 149.21(16) . 2
O5 Gd1 O3 70.38(10) 2 .
O5 Gd1 O3 70.38(10) . .
O4 Gd1 O3 142.15(9) 2 .
O4 Gd1 O3 142.15(9) . .
O2 Gd1 O3 74.61(8) . .
O2 Gd1 O3 74.61(8) 2 .
O5 Gd1 O1 120.14(13) 2 2
O5 Gd1 O1 74.49(12) . 2
O4 Gd1 O1 73.70(11) 2 2
O4 Gd1 O1 74.26(11) . 2
O2 Gd1 O1 143.32(11) . 2
O2 Gd1 O1 51.95(11) 2 2
O3 Gd1 O1 110.46(7) . 2
O5 Gd1 O1 74.49(12) 2 .
O5 Gd1 O1 120.14(13) . .
O4 Gd1 O1 74.26(11) 2 .
O4 Gd1 O1 73.70(11) . .
O2 Gd1 O1 51.95(11) . .
O2 Gd1 O1 143.32(11) 2 .
O3 Gd1 O1 110.46(7) . .
O1 Gd1 O1 139.08(15) 2 .
O5 Gd1 C1 85.47(14) 2 .
O5 Gd1 C1 96.90(15) . .
O4 Gd1 C1 75.47(12) 2 .
O4 Gd1 C1 98.85(13) . .
O2 Gd1 C1 26.33(13) . .
O2 Gd1 C1 158.26(13) 2 .
O3 Gd1 C1 93.52(9) . .
O1 Gd1 C1 149.16(12) 2 .
O1 Gd1 C1 25.64(12) . .
O5 Gd1 C1 96.90(15) 2 2
O5 Gd1 C1 85.47(14) . 2
O4 Gd1 C1 98.85(13) 2 2
O4 Gd1 C1 75.47(12) . 2
O2 Gd1 C1 158.26(12) . 2
O2 Gd1 C1 26.33(13) 2 2
O3 Gd1 C1 93.52(9) . 2
O1 Gd1 C1 25.64(12) 2 2
O1 Gd1 C1 149.16(11) . 2
C1 Gd1 C1 172.96(18) . 2
O5 Gd1 H5B 126.6(17) 2 .
O5 Gd1 H5B 21.2(13) . .
O4 Gd1 H5B 82(2) 2 .
O4 Gd1 H5B 157.6(19) . .
O2 Gd1 H5B 54.1(16) . .
O2 Gd1 H5B 108.7(19) 2 .
O3 Gd1 H5B 60(2) . .
O1 Gd1 H5B 95.7(14) 2 .
O1 Gd1 H5B 104.6(17) . .
C1 Gd1 H5B 79.4(17) . .
C1 Gd1 H5B 104.2(16) 2 .
C1 O1 Gd1 93.7(3) . .
C1 O2 Gd1 94.8(3) . .
Gd1 O3 H3W 106(4) . .
Gd1 O4 H4A 105(5) . .
Gd1 O4 H4B 132(4) . .
H4A O4 H4B 116(6) . .
Gd1 O5 H5A 131(6) . .
Gd1 O5 H5B 80(6) . .
H5A O5 H5B 148(8) . .
O1 C1 O2 119.5(5) . .
O1 C1 C2 120.2(4) . .
O2 C1 C2 120.3(5) . .
O1 C1 Gd1 60.7(3) . .
O2 C1 Gd1 58.9(2) . .
C2 C1 Gd1 175.5(3) . .
C1 C2 C3 112.7(4) . .
C1 C2 H2A 109.1 . .
C3 C2 H2A 109.1 . .
C1 C2 H2B 109.1 . .
C3 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
C2 C3 C3 111.8(5) . 7
C2 C3 H3A 109.3 . .
C3 C3 H3A 109.3 7 .
C2 C3 H3B 109.3 . .
C3 C3 H3B 109.3 7 .
H3A C3 H3B 107.9 . .
O2N N1 O3N 119.0(11) . .
O2N N1 O1N 125.8(10) . .
O3N N1 O1N 115.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O5 2.389(4) 2
Gd1 O5 2.389(4) .
Gd1 O4 2.398(3) 2
Gd1 O4 2.398(3) .
Gd1 O2 2.470(3) .
Gd1 O2 2.470(3) 2
Gd1 O3 2.481(5) .
Gd1 O1 2.512(3) 2
Gd1 O1 2.512(3) .
Gd1 C1 2.875(5) .
Gd1 C1 2.875(5) 2
Gd1 H5B 2.40(9) .
O1 C1 1.247(6) .
O2 C1 1.280(6) .
O3 H3W 1.15(6) .
O4 H4A 0.92(6) .
O4 H4B 1.12(6) .
O5 H5A 0.88(6) .
O5 H5B 0.88(6) .
C1 C2 1.505(7) .
C2 C3 1.518(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C3 1.553(10) 7
C3 H3A 0.9700 .
C3 H3B 0.9700 .
N1 O2N 1.221(14) .
N1 O3N 1.251(15) .
N1 O1N 1.256(11) .
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 Gd1 O1 C1 -112.9(3) 2 .
O5 Gd1 O1 C1 27.3(3) . .
O4 Gd1 O1 C1 89.1(3) 2 .
O4 Gd1 O1 C1 168.5(3) . .
O2 Gd1 O1 C1 -2.0(3) . .
O2 Gd1 O1 C1 -142.8(3) 2 .
O3 Gd1 O1 C1 -51.3(3) . .
O1 Gd1 O1 C1 128.7(3) 2 .
C1 Gd1 O1 C1 169.9(3) 2 .
O5 Gd1 O2 C1 66.7(3) 2 .
O5 Gd1 O2 C1 -151.9(3) . .
O4 Gd1 O2 C1 -74.9(3) 2 .
O4 Gd1 O2 C1 -9.3(3) . .
O2 Gd1 O2 C1 134.4(3) 2 .
O3 Gd1 O2 C1 134.4(3) . .
O1 Gd1 O2 C1 -121.8(3) 2 .
O1 Gd1 O2 C1 1.9(2) . .
C1 Gd1 O2 C1 -166.8(3) 2 .
Gd1 O1 C1 O2 3.4(4) . .
Gd1 O1 C1 C2 -174.9(4) . .
Gd1 O2 C1 O1 -3.5(5) . .
Gd1 O2 C1 C2 174.8(4) . .
O5 Gd1 C1 O1 62.9(3) 2 .
O5 Gd1 C1 O1 -156.4(3) . .
O4 Gd1 C1 O1 -83.8(3) 2 .
O4 Gd1 C1 O1 -11.2(3) . .
O2 Gd1 C1 O1 176.5(5) . .
O2 Gd1 C1 O1 77.2(4) 2 .
O3 Gd1 C1 O1 132.9(3) . .
O1 Gd1 C1 O1 -85.3(4) 2 .
O5 Gd1 C1 O2 -113.6(3) 2 .
O5 Gd1 C1 O2 27.0(3) . .
O4 Gd1 C1 O2 99.6(3) 2 .
O4 Gd1 C1 O2 172.3(3) . .
O2 Gd1 C1 O2 -99.3(5) 2 .
O3 Gd1 C1 O2 -43.6(3) . .
O1 Gd1 C1 O2 98.2(3) 2 .
O1 Gd1 C1 O2 -176.5(5) . .
O1 C1 C2 C3 58.7(6) . .
O2 C1 C2 C3 -119.5(5) . .
C1 C2 C3 C3 64.9(7) . 7
