#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:29:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180396 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/65/7206537.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_7206537
loop_
_publ_author_name
'Xie, Lin-Hua'
'Wang, Yu'
'Liu, Xiao-Min'
'Lin, Jian-Bin'
'Zhang, Jie-Peng'
'Chen, Xiao-Ming'
_publ_section_title
;
 Crystallographic studies into the role of exposed rare earth metal ion
 for guest sorption
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5849
_journal_paper_doi               10.1039/c1ce05468f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C13 H12 Gd N O7'
_chemical_formula_weight         451.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           95
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw 2c'
_symmetry_space_group_name_H-M   'P 43 2 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                   10.3159(12)
_cell_length_b                   10.3159(12)
_cell_length_c                   14.450(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1537.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7859
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    4.345
_exptl_absorpt_correction_T_max  0.5618
_exptl_absorpt_correction_T_min  0.5085
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.434
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1577
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0325
_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)+(0.0623P)²+6.2575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                1512
_reflns_number_total             1577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05468f.txt
_cod_data_source_block           1-EtOH(MeCN)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P4(3)22
_cod_database_code               7206537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+1/4'
'-y, -x, -z+3/4'
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
Gd1 Gd 0.85742(3) 0.85742(3) 0.6250 0.02232(16) Uani 1 2 d S
O1 O 0.9310(9) 0.6684(7) 0.5601(5) 0.0619(19) Uani 1 1 d U
O2 O 0.9246(7) 0.2490(6) 0.7401(4) 0.0511(16) Uani 1 1 d U
O3 O 0.8987(7) 0.0743(7) 0.6587(5) 0.0584(18) Uani 1 1 d U
O4 O 0.6981(16) 0.6834(16) 0.5909(9) 0.063(4) Uani 0.50 1 d PU
H4A H 0.7366 0.5979 0.5764 0.076 Uiso 0.50 1 d PR
N1 N 0.684(3) 0.420(3) 0.504(3) 0.103(8) Uani 0.50 1 d PU
C1 C 1.0000 0.6113(12) 0.5000 0.042(3) Uani 1 2 d SU
C2 C 0.9259(8) 0.1914(7) 0.6637(5) 0.0315(16) Uani 1 1 d U
C3 C 1.0000 0.4673(12) 0.5000 0.045(3) Uani 1 2 d SU
C4 C 0.9665(9) 0.3987(8) 0.5789(5) 0.0372(19) Uani 1 1 d U
H4 H 0.9438 0.4445 0.6336 0.045 Uiso 1 1 calc R
C5 C 0.9654(8) 0.2638(7) 0.5795(5) 0.0294(16) Uani 1 1 d U
C6 C 1.0000 0.1989(10) 0.5000 0.032(2) Uani 1 2 d SU
H6 H 1.0000 0.1068 0.5000 0.039 Uiso 1 2 calc SR
C7 C 0.565(3) 0.703(3) 0.543(2) 0.092(9) Uani 0.50 1 d PU
H7A H 0.5484 0.7967 0.5340 0.111 Uiso 0.50 1 calc PR
H7B H 0.5641 0.6595 0.4825 0.111 Uiso 0.50 1 calc PR
C8 C 0.470(4) 0.648(3) 0.603(3) 0.132(13) Uani 0.50 1 d PU
H8A H 0.3836 0.6599 0.5753 0.197 Uiso 0.50 1 calc PR
H8B H 0.4724 0.6919 0.6632 0.197 Uiso 0.50 1 calc PR
H8C H 0.4869 0.5557 0.6112 0.197 Uiso 0.50 1 calc PR
C9 C 0.639(3) 0.323(3) 0.518(3) 0.092(9) Uani 0.50 1 d PU
C10 C 0.569(4) 0.204(3) 0.540(2) 0.109(11) Uani 0.50 1 d PU
H10A H 0.5478 0.2042 0.6064 0.164 Uiso 0.50 1 calc PR
H10B H 0.6239 0.1291 0.5262 0.164 Uiso 0.50 1 calc PR
H10C H 0.4894 0.1998 0.5038 0.164 Uiso 0.50 1 calc PR
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'
Gd Gd -0.1653 3.9035 '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
O1 Gd1 O1 136.9(4) 7_556 .
O1 Gd1 O3 75.7(3) 7_556 1_565
O1 Gd1 O3 147.3(3) . 1_565
O1 Gd1 O3 147.3(3) 7_556 7_656
O1 Gd1 O3 75.7(3) . 7_656
O3 Gd1 O3 72.1(4) 1_565 7_656
O1 Gd1 O2 93.8(3) 7_556 6_566
O1 Gd1 O2 81.0(2) . 6_566
O3 Gd1 O2 102.8(2) 1_565 6_566
O3 Gd1 O2 88.6(3) 7_656 6_566
O1 Gd1 O2 81.0(2) 7_556 3_654
O1 Gd1 O2 93.8(3) . 3_654
O3 Gd1 O2 88.6(3) 1_565 3_654
O3 Gd1 O2 102.8(2) 7_656 3_654
O2 Gd1 O2 165.9(4) 6_566 3_654
O1 Gd1 O4 76.0(5) 7_556 .
O1 Gd1 O4 61.5(5) . .
O3 Gd1 O4 149.0(5) 1_565 .
O3 Gd1 O4 136.6(4) 7_656 .
O2 Gd1 O4 91.3(4) 6_566 .
O2 Gd1 O4 74.8(4) 3_654 .
O1 Gd1 O4 61.5(5) 7_556 7_556
O1 Gd1 O4 76.0(5) . 7_556
O3 Gd1 O4 136.6(4) 1_565 7_556
O3 Gd1 O4 149.0(5) 7_656 7_556
O2 Gd1 O4 74.8(4) 6_566 7_556
O2 Gd1 O4 91.3(4) 3_654 7_556
O4 Gd1 O4 23.4(6) . 7_556
C1 O1 Gd1 149.4(7) . .
C2 O2 Gd1 120.9(5) . 4_565
C2 O3 Gd1 171.0(6) . 1_545
O4 O4 C7 106(2) 7_556 .
O4 O4 Gd1 78.3(3) 7_556 .
C7 O4 Gd1 125.4(16) . .
O1 C1 O1 124.7(12) . 5_756
O1 C1 C3 117.7(6) . .
O1 C1 C3 117.7(6) 5_756 .
O3 C2 O2 120.7(7) . .
O3 C2 C5 120.2(7) . .
O2 C2 C5 119.1(7) . .
C4 C3 C4 118.6(11) 5_756 .
C4 C3 C1 120.7(5) 5_756 .
C4 C3 C1 120.7(5) . .
C5 C4 C3 121.2(7) . .
C6 C5 C4 118.6(7) . .
C6 C5 C2 120.7(7) . .
C4 C5 C2 120.7(7) . .
C5 C6 C5 121.8(10) 5_756 .
C8 C7 O4 107(3) . .
N1 C9 C10 174(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.293(7) 7_556
Gd1 O1 2.293(7) .
Gd1 O3 2.329(7) 1_565
Gd1 O3 2.329(7) 7_656
Gd1 O2 2.342(6) 6_566
Gd1 O2 2.342(6) 3_654
Gd1 O4 2.483(13) .
Gd1 O4 2.483(13) 7_556
O1 C1 1.268(9) .
O2 C2 1.254(10) .
O2 Gd1 2.342(6) 4_565
O3 C2 1.242(11) .
O3 Gd1 2.329(7) 1_545
O4 O4 1.01(3) 7_556
O4 C7 1.54(3) .
N1 C9 1.13(4) .
C1 O1 1.268(9) 5_756
C1 C3 1.486(17) .
C2 C5 1.485(9) .
C3 C4 1.386(10) 5_756
C3 C4 1.386(10) .
C4 C5 1.391(11) .
C5 C6 1.377(9) .
C6 C5 1.377(9) 5_756
C7 C8 1.43(5) .
C9 C10 1.45(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O4 H4A N1 0.99 2.18 2.99(3) 138.7
