#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:30:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179249 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/69/4316964.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_4316964
loop_
_publ_author_name
'Ji-Jun Jiang'
'Mei Pan'
'Jun-Min Liu'
'Wei Wang'
'Cheng-Yong Su'
_publ_section_title
;
 Assembly of Robust and Porous Hydrogen-Bonded Coordination Frameworks:
 Isomorphism, Polymorphism, and Selective Adsorption
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10166
_journal_page_last               10173
_journal_paper_doi               10.1021/ic1014384
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C24 H25 Gd N10 O11'
_chemical_formula_weight         786.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           159
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.8000(10)
_cell_length_b                   11.8000(10)
_cell_length_c                   14.033(2)
_cell_measurement_reflns_used    9351
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9801
_cell_measurement_theta_min      2.8917
_cell_volume                     1692.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  oxford
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13589
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2444
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0222
_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)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                2244
_reflns_number_total             2444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1014384_si_001_05.cif
_cod_data_source_block           2-gd-2H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316964
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'-x, -x+y, z+1/2'
'x-y, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.6667 0.3333 0.793090(9) 0.01477(8) Uani 1 3 d S . .
N1 N 0.6667 0.3333 0.9841(4) 0.0166(10) Uani 1 3 d S . .
O1 O 0.5884(3) 0.1715(3) 0.66068(19) 0.0223(6) Uani 1 1 d . . .
N4 N 0.6555(3) 0.1171(4) 0.6828(3) 0.0212(8) Uani 1 1 d . . .
O2 O 0.7244(3) 0.1585(3) 0.7563(2) 0.0245(6) Uani 1 1 d . . .
O3 O 0.6513(3) 0.0301(3) 0.6334(2) 0.0372(8) Uani 1 1 d . . .
N2 N 0.5006(4) 0.1245(4) 0.8737(3) 0.0197(8) Uani 1 1 d . . .
C3 C 0.3482(4) -0.0809(4) 0.9187(3) 0.0259(9) Uani 1 1 d . . .
N3 N 0.4341(3) -0.0175(3) 0.9926(2) 0.0247(7) Uani 1 1 d . . .
H3A H 0.4320 -0.0492 1.0482 0.030 Uiso 1 1 calc R . .
C1 C 0.6322(4) 0.2016(4) 1.0196(3) 0.0215(8) Uani 1 1 d . . .
H1A H 0.7070 0.1887 1.0142 0.026 Uiso 1 1 calc R . .
H1B H 0.6067 0.1927 1.0861 0.026 Uiso 1 1 calc R . .
C2 C 0.5225(3) 0.1037(4) 0.9614(3) 0.0188(7) Uani 1 1 d . . .
C5 C 0.1762(6) -0.2365(5) 0.8275(5) 0.0494(17) Uani 1 1 d . . .
H5A H 0.1035 -0.3194 0.8201 0.059 Uiso 1 1 calc R . .
C6 C 0.2148(6) -0.1487(5) 0.7516(5) 0.0390(14) Uani 1 1 d . . .
H6A H 0.1679 -0.1750 0.6948 0.047 Uiso 1 1 calc R . .
C8 C 0.3894(4) 0.0086(4) 0.8441(3) 0.0221(7) Uani 1 1 d . . .
C7 C 0.3192(4) -0.0256(4) 0.7585(3) 0.0289(9) Uani 1 1 d . . .
H7A H 0.3430 0.0336 0.7084 0.035 Uiso 1 1 calc R . .
C4 C 0.2414(4) -0.2053(4) 0.9124(4) 0.0396(11) Uani 1 1 d . . .
H4A H 0.2154 -0.2642 0.9629 0.048 Uiso 1 1 calc R . .
O5 O 0.8831(17) 0.1422(15) 1.0057(11) 0.086(4) Uiso 0.33 1 d P . .
O4 O 1.0000 0.0000 0.9580(18) 0.300 Uiso 1 3 d S . .
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
_geom_angle_publ_flag
O1 Gd1 O1 70.32(9) . 2_655 ?
O1 Gd1 O1 70.32(9) . 3_665 ?
O1 Gd1 O1 70.32(9) 2_655 3_665 ?
O1 Gd1 N2 116.06(11) . 2_655 ?
O1 Gd1 N2 77.07(10) 2_655 2_655 ?
O1 Gd1 N2 142.15(11) 3_665 2_655 ?
O1 Gd1 N2 77.07(10) . . ?
O1 Gd1 N2 142.15(11) 2_655 . ?
O1 Gd1 N2 116.06(11) 3_665 . ?
N2 Gd1 N2 101.43(10) 2_655 . ?
O1 Gd1 N2 142.15(11) . 3_665 ?
O1 Gd1 N2 116.06(11) 2_655 3_665 ?
O1 Gd1 N2 77.07(10) 3_665 3_665 ?
N2 Gd1 N2 101.43(10) 2_655 3_665 ?
N2 Gd1 N2 101.43(10) . 3_665 ?
O1 Gd1 O2 50.91(8) . . ?
O1 Gd1 O2 72.80(9) 2_655 . ?
O1 Gd1 O2 117.99(9) 3_665 . ?
N2 Gd1 O2 67.66(10) 2_655 . ?
N2 Gd1 O2 71.88(11) . . ?
N2 Gd1 O2 164.91(10) 3_665 . ?
O1 Gd1 O2 117.99(9) . 2_655 ?
O1 Gd1 O2 50.91(8) 2_655 2_655 ?
O1 Gd1 O2 72.80(9) 3_665 2_655 ?
N2 Gd1 O2 71.88(11) 2_655 2_655 ?
N2 Gd1 O2 164.91(10) . 2_655 ?
N2 Gd1 O2 67.66(11) 3_665 2_655 ?
O2 Gd1 O2 115.95(4) . 2_655 ?
O1 Gd1 O2 72.80(9) . 3_665 ?
O1 Gd1 O2 117.99(9) 2_655 3_665 ?
O1 Gd1 O2 50.91(8) 3_665 3_665 ?
N2 Gd1 O2 164.91(10) 2_655 3_665 ?
N2 Gd1 O2 67.66(11) . 3_665 ?
N2 Gd1 O2 71.88(11) 3_665 3_665 ?
O2 Gd1 O2 115.95(4) . 3_665 ?
O2 Gd1 O2 115.95(4) 2_655 3_665 ?
O1 Gd1 N1 138.32(6) . . ?
O1 Gd1 N1 138.32(6) 2_655 . ?
O1 Gd1 N1 138.32(6) 3_665 . ?
N2 Gd1 N1 63.35(8) 2_655 . ?
N2 Gd1 N1 63.35(8) . . ?
N2 Gd1 N1 63.35(8) 3_665 . ?
O2 Gd1 N1 101.77(6) . . ?
O2 Gd1 N1 101.77(6) 2_655 . ?
O2 Gd1 N1 101.77(6) 3_665 . ?
O1 Gd1 N4 25.76(9) . . ?
O1 Gd1 N4 69.02(9) 2_655 . ?
O1 Gd1 N4 94.32(10) 3_665 . ?
N2 Gd1 N4 91.44(9) 2_655 . ?
N2 Gd1 N4 73.23(12) . . ?
N2 Gd1 N4 166.89(11) 3_665 . ?
O2 Gd1 N4 25.16(10) . . ?
O2 Gd1 N4 119.64(9) 2_655 . ?
O2 Gd1 N4 95.02(9) 3_665 . ?
N1 Gd1 N4 121.87(8) . . ?
O1 Gd1 N4 94.32(10) . 2_655 ?
O1 Gd1 N4 25.76(9) 2_655 2_655 ?
O1 Gd1 N4 69.02(9) 3_665 2_655 ?
N2 Gd1 N4 73.23(12) 2_655 2_655 ?
N2 Gd1 N4 166.89(11) . 2_655 ?
N2 Gd1 N4 91.44(9) 3_665 2_655 ?
O2 Gd1 N4 95.02(9) . 2_655 ?
O2 Gd1 N4 25.16(10) 2_655 2_655 ?
O2 Gd1 N4 119.64(9) 3_665 2_655 ?
N1 Gd1 N4 121.87(8) . 2_655 ?
N4 Gd1 N4 94.69(11) . 2_655 ?
C1 N1 C1 109.3(3) . 2_655 ?
C1 N1 C1 109.3(3) . 3_665 ?
C1 N1 C1 109.3(3) 2_655 3_665 ?
C1 N1 Gd1 109.6(3) . . ?
C1 N1 Gd1 109.6(3) 2_655 . ?
C1 N1 Gd1 109.6(3) 3_665 . ?
N4 O1 Gd1 96.8(2) . . ?
O3 N4 O2 122.8(4) . . ?
O3 N4 O1 120.6(4) . . ?
O2 N4 O1 116.6(4) . . ?
O3 N4 Gd1 177.2(3) . . ?
O2 N4 Gd1 59.2(2) . . ?
O1 N4 Gd1 57.5(2) . . ?
N4 O2 Gd1 95.7(2) . . ?
C2 N2 C8 105.8(3) . . ?
C2 N2 Gd1 118.5(3) . . ?
C8 N2 Gd1 135.2(3) . . ?
C4 C3 N3 131.1(4) . . ?
C4 C3 C8 123.2(4) . . ?
N3 C3 C8 105.7(3) . . ?
C2 N3 C3 107.4(3) . . ?
C2 N3 H3A 126.3 . . ?
C3 N3 H3A 126.3 . . ?
C2 C1 N1 107.9(3) . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
N1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 N3 112.5(3) . . ?
N2 C2 C1 123.5(3) . . ?
N3 C2 C1 123.9(3) . . ?
C4 C5 C6 122.4(4) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
C7 C6 C5 121.6(5) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C3 C8 C7 119.7(4) . . ?
C3 C8 N2 108.5(3) . . ?
C7 C8 N2 131.7(4) . . ?
C6 C7 C8 117.3(5) . . ?
C6 C7 H7A 121.3 . . ?
C8 C7 H7A 121.3 . . ?
C5 C4 C3 115.8(4) . . ?
C5 C4 H4A 122.1 . . ?
C3 C4 H4A 122.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.488(3) . ?
Gd1 O1 2.488(3) 2_655 ?
Gd1 O1 2.488(3) 3_665 ?
Gd1 N2 2.523(4) 2_655 ?
Gd1 N2 2.523(4) . ?
Gd1 N2 2.523(4) 3_665 ?
Gd1 O2 2.528(3) . ?
Gd1 O2 2.528(3) 2_655 ?
Gd1 O2 2.528(3) 3_665 ?
Gd1 N1 2.681(5) . ?
Gd1 N4 2.930(4) . ?
Gd1 N4 2.930(4) 2_655 ?
N1 C1 1.482(4) . ?
N1 C1 1.482(4) 2_655 ?
N1 C1 1.482(4) 3_665 ?
O1 N4 1.283(4) . ?
N4 O3 1.219(5) . ?
N4 O2 1.252(5) . ?
N2 C2 1.305(5) . ?
N2 C8 1.404(5) . ?
C3 C4 1.379(6) . ?
C3 N3 1.380(5) . ?
C3 C8 1.391(5) . ?
N3 C2 1.354(5) . ?
N3 H3A 0.8600 . ?
C1 C2 1.478(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C5 C4 1.365(8) . ?
C5 C6 1.395(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.359(7) . ?
C6 H6A 0.9300 . ?
C8 C7 1.399(6) . ?
C7 H7A 0.9300 . ?
C4 H4A 0.9300 . ?
