#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:29:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180184 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/80/7108059.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_7108059
loop_
_publ_author_name
'Giulia Lorusso'
'Maria Palacios'
'Gary Nichol'
'Euan Brechin'
'Olivier Roubeau'
'Marco Evangelisti'
_publ_section_title
;
 Increasing the dimensionality of cryogenic molecular coolers: Gd-based
 polymers and metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              7592
_journal_paper_doi               10.1039/c2cc33485b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C5 H11 Gd O8'
_chemical_formula_sum            'C5 H11 Gd O8'
_chemical_formula_weight         356.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.425(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9966(4)
_cell_length_b                   6.5839(2)
_cell_length_c                   9.9447(4)
_cell_measurement_reflns_used    2173
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0665
_cell_measurement_theta_min      2.8422
_cell_volume                     493.77(4)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Agilent Technologies XCalibur'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4816
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    6.734
_exptl_absorpt_correction_T_max  0.5825
_exptl_absorpt_correction_T_min  0.2608
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.494
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1283
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0302
_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)+(0.0444P)²+0.0602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                1095
_reflns_number_total             1283
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2cc33485b.txt
_cod_data_source_block           eb2081
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7108059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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 0.50526(3) 0.2500 0.25406(3) 0.01609(14) Uani 1 2 d S
O1 O 0.7097(4) 0.0841(4) 0.1518(3) 0.0268(7) Uani 1 1 d .
O2 O 0.7203(4) 0.0842(4) 0.4609(3) 0.0262(7) Uani 1 1 d .
O3 O 0.3913(4) -0.0816(4) 0.2263(3) 0.0235(6) Uani 1 1 d U
O4 O 0.3134(6) 0.2500 0.0143(5) 0.0237(10) Uani 1 2 d SD
H4O H 0.284(6) 0.149(5) -0.040(4) 0.028 Uiso 1 1 d D
O5 O 0.3101(7) 0.2500 0.3890(5) 0.0259(10) Uani 1 2 d SD
H5O H 0.307(6) 0.346(5) 0.443(4) 0.031 Uiso 1 1 d D
C1 C 0.7749(8) 0.2500 0.1275(7) 0.0216(13) Uani 1 2 d S
C2 C 0.9295(9) 0.2500 0.0760(7) 0.0304(15) Uani 1 2 d SD
H2A H 0.884(7) 0.2500 -0.0283(9) 0.046 Uiso 1 2 d SD
H2B H 1.009(5) 0.366(4) 0.110(3) 0.046 Uiso 1 1 d D
C3 C 0.7881(8) 0.2500 0.5186(7) 0.0229(13) Uani 1 2 d S
C4 C 0.9469(9) 0.2500 0.6494(8) 0.0327(16) Uani 1 2 d SD
H4A H 0.917(7) 0.2500 0.737(4) 0.049 Uiso 1 2 d SD
H4B H 1.025(5) 0.136(4) 0.650(4) 0.049 Uiso 1 1 d D
C5 C 0.4699(8) -0.2500 0.2455(7) 0.0219(8) Uani 1 2 d SDU
H5 H 0.5951(19) -0.2500 0.267(7) 0.026 Uiso 1 2 d SD
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'
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 52.93(13) . 4_565
O1 Gd1 O2 76.79(11) . .
O1 Gd1 O2 99.66(11) 4_565 .
O1 Gd1 O2 76.79(11) 4_565 4_565
O1 Gd1 O2 99.66(11) . 4_565
O1 Gd1 O3 79.81(9) . .
O1 Gd1 O3 79.81(9) 4_565 4_565
O1 Gd1 O3 130.72(10) 4_565 .
O1 Gd1 O3 130.72(10) . 4_565
O1 Gd1 O4 83.13(13) . .
O1 Gd1 O4 83.13(13) 4_565 .
O1 Gd1 O5 152.85(7) . .
O1 Gd1 O5 152.85(7) 4_565 .
O1 Gd1 C1 26.49(7) . .
O1 Gd1 C1 26.49(7) 4_565 .
O1 Gd1 C3 87.07(14) . .
O1 Gd1 C3 87.07(14) 4_565 .
O2 Gd1 O2 52.80(14) . 4_565
O2 Gd1 O3 79.71(10) . .
O2 Gd1 O3 130.44(10) . 4_565
O2 Gd1 O3 79.71(10) 4_565 4_565
O2 Gd1 O3 130.44(10) 4_565 .
O2 Gd1 O4 151.95(8) . .
O2 Gd1 O4 151.95(8) 4_565 .
O2 Gd1 O5 86.30(13) . .
O2 Gd1 O5 86.30(13) 4_565 .
O2 Gd1 C1 87.00(14) . .
O2 Gd1 C1 87.00(14) 4_565 .
O2 Gd1 C3 26.42(7) . .
O2 Gd1 C3 26.42(7) 4_565 .
O3 Gd1 O3 137.01(14) . 4_565
O3 Gd1 O4 77.60(8) . .
O3 Gd1 O4 77.60(8) 4_565 .
O3 Gd1 O5 76.34(8) . .
O3 Gd1 O5 76.34(8) 4_565 .
O3 Gd1 C1 105.70(8) . .
O3 Gd1 C1 105.71(8) 4_565 .
O3 Gd1 C3 105.50(8) . .
O3 Gd1 C3 105.50(8) 4_565 .
O4 Gd1 O5 103.98(17) . .
O4 Gd1 C1 83.50(17) . .
O4 Gd1 C3 169.05(18) . .
O5 Gd1 C1 172.52(17) . .
O5 Gd1 C3 86.97(18) . .
C1 Gd1 C3 85.55(18) . .
Gd1 O1 C1 93.9(3) . .
Gd1 O2 C3 94.1(3) . .
Gd1 O3 C5 130.4(3) . .
Gd1 O4 H4O 127(3) . .
Gd1 O5 H5O 122(3) . .
Gd1 C1 O1 59.6(3) . .
Gd1 C1 O1 59.6(3) . 4_565
Gd1 C1 C2 174.2(4) . .
O1 C1 O1 119.0(6) . 4_565
O1 C1 C2 120.5(3) . .
O1 C1 C2 120.5(3) 4_565 .
C1 C2 H2A 108(4) . .
C1 C2 H2B 113(3) . .
H2A C2 H2B 109.8(8) . .
Gd1 C3 O2 59.5(3) . .
Gd1 C3 O2 59.5(3) . 4_565
Gd1 C3 C4 174.9(5) . .
O2 C3 O2 118.8(6) . 4_565
O2 C3 C4 120.6(3) . .
O2 C3 C4 120.6(3) 4_565 .
C3 C4 H4A 113(4) . .
C3 C4 H4B 112(3) . .
H4A C4 H4B 109.7(8) . .
O3 C5 O3 123.7(5) . 4
O3 C5 H5 118.0(3) . .
O3 C5 H5 118.0(3) 4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.450(3) .
Gd1 O1 2.450(3) 4_565
Gd1 O2 2.455(3) .
Gd1 O2 2.455(3) 4_565
Gd1 O3 2.347(3) .
Gd1 O3 2.347(3) 4_565
Gd1 O4 2.368(4) .
Gd1 O5 2.373(5) .
Gd1 C1 2.835(7) .
Gd1 C3 2.842(6) .
O1 C1 1.268(4) .
O2 C3 1.268(4) .
O3 C5 1.257(4) .
O4 H4O 0.839(10) .
O5 H5O 0.836(10) .
C1 O1 1.268(4) 4_565
C1 C2 1.487(9) .
C2 H2A 0.979(5) .
C2 H2B 0.978(5) .
C3 O2 1.268(4) 4_565
C3 C4 1.485(9) .
C4 H4A 0.979(5) .
C4 H4B 0.979(5) .
C5 O3 1.257(4) 4
C5 H5 0.952(10) .
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
_geom_hbond_site_symmetry_A
O4 H4O O1 0.839(10) 1.905(17) 2.720(4) 164(4) 3_655
O5 H5O O2 0.836(10) 1.886(14) 2.715(4) 171(5) 2_656
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
O1 Gd1 O1 C1 2.6(3) 4_565 .
O2 Gd1 O1 C1 -110.5(3) . .
O2 Gd1 O1 C1 -62.6(3) 4_565 .
O3 Gd1 O1 C1 167.8(3) . .
O3 Gd1 O1 C1 22.1(4) 4_565 .
O4 Gd1 O1 C1 89.2(3) . .
O5 Gd1 O1 C1 -163.4(4) . .
C3 Gd1 O1 C1 -85.9(3) . .
O1 Gd1 O2 C3 110.8(3) . .
O1 Gd1 O2 C3 62.7(3) 4_565 .
O2 Gd1 O2 C3 -2.5(4) 4_565 .
O3 Gd1 O2 C3 -167.4(4) . .
O3 Gd1 O2 C3 -22.1(4) 4_565 .
O4 Gd1 O2 C3 156.2(4) . .
O5 Gd1 O2 C3 -90.6(3) . .
C1 Gd1 O2 C3 86.0(3) . .
O1 Gd1 O3 C5 38.8(4) . .
O1 Gd1 O3 C5 54.5(5) 4_565 .
O2 Gd1 O3 C5 -39.4(4) . .
O2 Gd1 O3 C5 -55.2(5) 4_565 .
O3 Gd1 O3 C5 -180.0(4) 4_565 .
O4 Gd1 O3 C5 124.0(4) . .
O5 Gd1 O3 C5 -128.1(5) . .
C1 Gd1 O3 C5 44.5(4) . .
C3 Gd1 O3 C5 -45.2(5) . .
Gd1 O1 C1 O1 -4.7(6) . 4_565
Gd1 O1 C1 C2 173.3(5) . .
O1 Gd1 C1 O1 -175.3(6) 4_565 .
O1 Gd1 C1 O1 175.3(6) . 4_565
O1 Gd1 C1 C2 -92.4(3) . .
O1 Gd1 C1 C2 92.4(3) 4_565 .
O2 Gd1 C1 O1 65.9(3) . .
O2 Gd1 C1 O1 118.8(3) 4_565 .
O2 Gd1 C1 O1 -118.8(3) . 4_565
O2 Gd1 C1 O1 -65.9(3) 4_565 4_565
O2 Gd1 C1 C2 -26.44(7) . .
O2 Gd1 C1 C2 26.44(7) 4_565 .
O3 Gd1 C1 O1 -12.5(3) . .
O3 Gd1 C1 O1 -162.8(3) 4_565 .
O3 Gd1 C1 O1 12.5(3) 4_565 4_565
O3 Gd1 C1 O1 162.8(3) . 4_565
O3 Gd1 C1 C2 -104.87(8) . .
O3 Gd1 C1 C2 104.87(8) 4_565 .
O4 Gd1 C1 O1 -87.6(3) . .
O4 Gd1 C1 O1 87.6(3) . 4_565
O4 Gd1 C1 C2 180.000(3) . .
O5 Gd1 C1 O1 92.4(3) . .
O5 Gd1 C1 O1 -92.4(3) . 4_565
O5 Gd1 C1 C2 0.000(4) . .
C3 Gd1 C1 O1 92.4(3) . .
C3 Gd1 C1 O1 -92.4(3) . 4_565
C3 Gd1 C1 C2 0.000(3) . .
Gd1 O2 C3 O2 4.4(6) . 4_565
Gd1 O2 C3 C4 -174.1(6) . .
O1 Gd1 C3 O2 -65.7(3) . .
O1 Gd1 C3 O2 65.7(3) 4_565 4_565
O1 Gd1 C3 O2 118.7(3) . 4_565
O1 Gd1 C3 O2 -118.7(3) 4_565 .
O1 Gd1 C3 C4 26.50(7) . .
O1 Gd1 C3 C4 -26.50(7) 4_565 .
O2 Gd1 C3 O2 -175.6(6) . 4_565
O2 Gd1 C3 O2 175.6(6) 4_565 .
O2 Gd1 C3 C4 92.2(3) . .
O2 Gd1 C3 C4 -92.2(3) 4_565 .
O3 Gd1 C3 O2 12.9(4) . .
O3 Gd1 C3 O2 -12.9(4) 4_565 4_565
O3 Gd1 C3 O2 -162.7(3) . 4_565
O3 Gd1 C3 O2 162.7(3) 4_565 .
O3 Gd1 C3 C4 105.08(8) . .
O3 Gd1 C3 C4 -105.08(8) 4_565 .
O4 Gd1 C3 O2 -92.2(3) . .
O4 Gd1 C3 O2 92.2(3) . 4_565
O4 Gd1 C3 C4 0.000(14) . .
O5 Gd1 C3 O2 87.8(3) . .
O5 Gd1 C3 O2 -87.8(3) . 4_565
O5 Gd1 C3 C4 180.000(14) . .
C1 Gd1 C3 O2 -92.2(3) . .
C1 Gd1 C3 O2 92.2(3) . 4_565
C1 Gd1 C3 C4 0.000(14) . .
Gd1 O3 C5 O3 -180.0(3) . 4
