#------------------------------------------------------------------------------
#$Date: 2017-02-04 16:06:52 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/13/7041327.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_7041327
loop_
_publ_author_name
'Liu, Sui-Jun'
'Cao, Chen'
'Yao, Shu-Li'
'Zheng, Teng-Fei'
'Wang, Zheng-Xiang'
'Liu, Chao'
'Liao, Jin-Sheng'
'Chen, Jing-Lin'
'Li, Yun-Wu'
'Wen, He-Rui'
_publ_section_title
;
 Temperature- and vapor-induced reversible
 single-crystal-to-single-crystal transformations of three 2D/3D
 Gd(III)-organic frameworks exhibiting significant magnetocaloric effects.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              64
_journal_page_last               70
_journal_paper_doi               10.1039/c6dt03589b
_journal_volume                  46
_journal_year                    2016
_chemical_formula_sum            'C4 H6 Gd O8'
_chemical_formula_weight         339.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-18 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                111.251(4)
_cell_angle_beta                 98.870(4)
_cell_angle_gamma                114.089(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4211(19)
_cell_length_b                   7.835(2)
_cell_length_c                   8.560(2)
_cell_measurement_reflns_used    14391
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.0
_cell_volume                     395.88(17)
_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      301(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       ω
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3702
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.391
_exptl_absorpt_correction_T_max  0.3135
_exptl_absorpt_correction_T_min  0.2597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1361
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0213
_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)+(0.0212P)²+1.4657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                1339
_reflns_number_total             1361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03589b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041327--7041329.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7041327
_exptl_absorpt_correction_rt     1.28
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O5 O 0.6406(5) 0.4032(6) 0.5887(5) 0.0181(8) Uani 1 1 d .
Gd1 Gd 0.66473(3) 0.85260(3) 0.38476(3) 0.01194(11) Uani 1 1 d .
O1 O 0.3891(5) 0.9585(6) 0.3486(5) 0.0164(8) Uani 1 1 d .
O6 O 0.7583(5) 0.6967(5) 0.5596(5) 0.0171(8) Uani 1 1 d .
O3 O -0.2144(6) 0.8265(6) 0.1053(5) 0.0224(8) Uani 1 1 d .
O1W O 0.5659(6) 0.4820(6) 0.1886(5) 0.0226(9) Uani 1 1 d D
O2W O 0.8145(6) 1.1904(6) 0.3792(6) 0.0212(8) Uani 1 1 d D
O4 O -0.0040(5) 0.8745(6) 0.3458(5) 0.0184(8) Uani 1 1 d .
C2 C 0.1009(9) 0.8280(10) 0.0863(8) 0.0211(12) Uani 1 1 d .
H2A H 0.1525 0.9457 0.0596 0.025 Uiso 1 1 calc R
H2B H 0.0218 0.6985 -0.0272 0.025 Uiso 1 1 calc R
O2 O 0.3461(6) 0.7035(7) 0.1043(5) 0.0247(9) Uani 1 1 d .
C4 C 0.6167(7) 0.5292(8) 0.5432(7) 0.0141(10) Uani 1 1 d .
C3 C 0.2879(8) 0.8279(8) 0.1832(7) 0.0168(11) Uani 1 1 d .
C1 C -0.0473(8) 0.8443(8) 0.1839(7) 0.0156(10) Uani 1 1 d .
H2WA H 0.799(10) 1.283(7) 0.455(6) 0.019 Uiso 1 1 d D
H2WB H 0.947(2) 1.259(8) 0.404(8) 0.019 Uiso 1 1 d D
H1WB H 0.445(5) 0.389(7) 0.108(6) 0.019 Uiso 1 1 d D
H1WA H 0.641(8) 0.442(9) 0.136(7) 0.019 Uiso 1 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'
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
C4 O5 Gd1 117.1(3) . 2_666
O1 Gd1 O6 82.51(12) 2_676 .
O1 Gd1 O2W 84.50(13) 2_676 .
O6 Gd1 O2W 138.42(13) . .
O1 Gd1 O5 71.85(13) 2_676 2_666
O6 Gd1 O5 66.84(12) . 2_666
O2W Gd1 O5 143.32(13) . 2_666
O1 Gd1 O1W 137.26(13) 2_676 .
O6 Gd1 O1W 68.95(13) . .
O2W Gd1 O1W 137.70(14) . .
O5 Gd1 O1W 67.97(13) 2_666 .
O1 Gd1 O4 129.21(12) 2_676 1_655
O6 Gd1 O4 76.52(12) . 1_655
O2W Gd1 O4 81.75(12) . 1_655
O5 Gd1 O4 134.93(12) 2_666 1_655
O1W Gd1 O4 75.11(13) . 1_655
O1 Gd1 O1 61.75(14) 2_676 .
O6 Gd1 O1 133.74(12) . .
O2W Gd1 O1 69.82(12) . .
O5 Gd1 O1 74.32(12) 2_666 .
O1W Gd1 O1 118.23(12) . .
O4 Gd1 O1 148.89(12) 1_655 .
O1 Gd1 O4 66.06(12) 2_676 2_676
O6 Gd1 O4 68.47(12) . 2_676
O2W Gd1 O4 70.14(13) . 2_676
O5 Gd1 O4 121.08(12) 2_666 2_676
O1W Gd1 O4 125.54(12) . 2_676
O4 Gd1 O4 63.26(14) 1_655 2_676
O1 Gd1 O4 115.54(12) . 2_676
O1 Gd1 O2 109.46(12) 2_676 .
O6 Gd1 O2 132.96(13) . .
O2W Gd1 O2 88.59(14) . .
O5 Gd1 O2 74.07(13) 2_666 .
O1W Gd1 O2 72.90(13) . .
O4 Gd1 O2 118.75(12) 1_655 .
O1 Gd1 O2 50.32(12) . .
O4 Gd1 O2 158.41(13) 2_676 .
O1 Gd1 O3 152.66(12) 2_676 1_655
O6 Gd1 O3 118.77(12) . 1_655
O2W Gd1 O3 68.20(13) . 1_655
O5 Gd1 O3 130.48(12) 2_666 1_655
O1W Gd1 O3 69.74(13) . 1_655
O4 Gd1 O3 50.38(12) 1_655 1_655
O1 Gd1 O3 105.22(11) . 1_655
O4 Gd1 O3 104.03(12) 2_676 1_655
O2 Gd1 O3 69.84(12) . 1_655
O1 Gd1 C1 147.96(13) 2_676 1_655
O6 Gd1 C1 97.70(13) . 1_655
O2W Gd1 C1 74.15(13) . 1_655
O5 Gd1 C1 137.69(13) 2_666 1_655
O1W Gd1 C1 69.72(13) . 1_655
O4 Gd1 C1 25.48(13) 1_655 1_655
O1 Gd1 C1 128.29(13) . 1_655
O4 Gd1 C1 84.09(13) 2_676 1_655
O2 Gd1 C1 93.87(13) . 1_655
O3 Gd1 C1 24.92(13) 1_655 1_655
C3 O1 Gd1 140.6(3) . 2_676
C3 O1 Gd1 96.3(3) . .
Gd1 O1 Gd1 118.25(14) 2_676 .
C4 O6 Gd1 118.0(3) . .
C1 O3 Gd1 91.1(3) . 1_455
Gd1 O1W H1WB 123(4) . .
Gd1 O1W H1WA 126(4) . .
H1WB O1W H1WA 99(6) . .
Gd1 O2W H2WA 114(4) . .
Gd1 O2W H2WB 118(4) . .
H2WA O2W H2WB 100(6) . .
C1 O4 Gd1 98.3(3) . 1_455
C1 O4 Gd1 129.3(3) . 2_676
Gd1 O4 Gd1 116.74(14) 1_455 2_676
C1 C2 C3 115.9(5) . .
C1 C2 H2A 108.3 . .
C3 C2 H2A 108.3 . .
C1 C2 H2B 108.3 . .
C3 C2 H2B 108.3 . .
H2A C2 H2B 107.4 . .
C3 O2 Gd1 93.9(3) . .
O6 C4 O5 126.8(5) . .
O6 C4 C4 116.4(5) . 2_666
O5 C4 C4 116.7(5) . 2_666
O2 C3 O1 119.5(5) . .
O2 C3 C2 121.4(5) . .
O1 C3 C2 119.2(5) . .
O3 C1 O4 120.1(5) . .
O3 C1 C2 119.1(5) . .
O4 C1 C2 120.7(4) . .
O3 C1 Gd1 64.0(3) . 1_455
O4 C1 Gd1 56.2(3) . 1_455
C2 C1 Gd1 175.5(4) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 C4 1.249(6) .
O5 Gd1 2.446(4) 2_666
Gd1 O1 2.424(4) 2_676
Gd1 O6 2.431(3) .
Gd1 O2W 2.439(4) .
Gd1 O5 2.446(4) 2_666
Gd1 O1W 2.477(4) .
Gd1 O4 2.477(4) 1_655
Gd1 O1 2.519(3) .
Gd1 O4 2.544(4) 2_676
Gd1 O2 2.585(4) .
Gd1 O3 2.650(4) 1_655
Gd1 C1 2.948(5) 1_655
O1 C3 1.269(6) .
O1 Gd1 2.424(4) 2_676
O6 C4 1.241(6) .
O3 C1 1.243(6) .
O3 Gd1 2.650(4) 1_455
O1W H1WB 0.851(10) .
O1W H1WA 0.851(10) .
O2W H2WA 0.848(10) .
O2W H2WB 0.849(11) .
O4 C1 1.282(7) .
O4 Gd1 2.477(4) 1_455
O4 Gd1 2.544(4) 2_676
C2 C1 1.498(8) .
C2 C3 1.503(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
O2 C3 1.244(7) .
C4 C4 1.572(9) 2_666
C1 Gd1 2.948(5) 1_455
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 C3 -160.5(4) 2_676 .
O6 Gd1 O1 C3 -116.4(3) . .
O2W Gd1 O1 C3 104.9(3) . .
O5 Gd1 O1 C3 -83.0(3) 2_666 .
O1W Gd1 O1 C3 -29.3(3) . .
O4 Gd1 O1 C3 79.6(4) 1_655 .
O4 Gd1 O1 C3 159.6(3) 2_676 .
O2 Gd1 O1 C3 -0.9(3) . .
O3 Gd1 O1 C3 45.5(3) 1_655 .
C1 Gd1 O1 C3 56.2(3) 1_655 .
O1 Gd1 O1 Gd1 0.0 2_676 2_676
O6 Gd1 O1 Gd1 44.0(2) . 2_676
O2W Gd1 O1 Gd1 -94.68(18) . 2_676
O5 Gd1 O1 Gd1 77.50(17) 2_666 2_676
O1W Gd1 O1 Gd1 131.13(16) . 2_676
O4 Gd1 O1 Gd1 -119.9(2) 1_655 2_676
O4 Gd1 O1 Gd1 -39.9(2) 2_676 2_676
O2 Gd1 O1 Gd1 159.6(2) . 2_676
O3 Gd1 O1 Gd1 -154.01(15) 1_655 2_676
C1 Gd1 O1 Gd1 -143.31(16) 1_655 2_676
O1 Gd1 O6 C4 91.8(4) 2_676 .
O2W Gd1 O6 C4 164.8(3) . .
O5 Gd1 O6 C4 18.4(3) 2_666 .
O1W Gd1 O6 C4 -55.8(4) . .
O4 Gd1 O6 C4 -134.7(4) 1_655 .
O1 Gd1 O6 C4 53.7(4) . .
O4 Gd1 O6 C4 159.0(4) 2_676 .
O2 Gd1 O6 C4 -17.8(4) . .
O3 Gd1 O6 C4 -106.4(4) 1_655 .
C1 Gd1 O6 C4 -120.5(4) 1_655 .
O1 Gd1 O2 C3 19.9(4) 2_676 .
O6 Gd1 O2 C3 117.9(3) . .
O2W Gd1 O2 C3 -63.8(3) . .
O5 Gd1 O2 C3 83.5(3) 2_666 .
O1W Gd1 O2 C3 154.8(4) . .
O4 Gd1 O2 C3 -143.6(3) 1_655 .
O1 Gd1 O2 C3 0.9(3) . .
O4 Gd1 O2 C3 -54.1(5) 2_676 .
O3 Gd1 O2 C3 -131.0(4) 1_655 .
C1 Gd1 O2 C3 -137.8(3) 1_655 .
Gd1 O6 C4 O5 163.0(4) . .
Gd1 O6 C4 C4 -17.3(7) . 2_666
Gd1 O5 C4 O6 163.0(4) 2_666 .
Gd1 O5 C4 C4 -16.7(7) 2_666 2_666
Gd1 O2 C3 O1 -1.5(5) . .
Gd1 O2 C3 C2 178.0(5) . .
Gd1 O1 C3 O2 -150.8(4) 2_676 .
Gd1 O1 C3 O2 1.6(5) . .
Gd1 O1 C3 C2 29.7(8) 2_676 .
Gd1 O1 C3 C2 -178.0(4) . .
C1 C2 C3 O2 136.8(5) . .
C1 C2 C3 O1 -43.7(7) . .
Gd1 O3 C1 O4 -3.2(5) 1_455 .
Gd1 O3 C1 C2 176.2(4) 1_455 .
Gd1 O4 C1 O3 3.5(5) 1_455 .
Gd1 O4 C1 O3 -131.5(4) 2_676 .
Gd1 O4 C1 C2 -176.0(4) 1_455 .
Gd1 O4 C1 C2 49.1(6) 2_676 .
Gd1 O4 C1 Gd1 -134.9(4) 2_676 1_455
C3 C2 C1 O3 -173.7(5) . .
C3 C2 C1 O4 5.7(7) . .
C3 C2 C1 Gd1 -42(5) . 1_455
