#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:06:52 +0100 (Sat 04 de Feb de 2017) $
#$Revision: 191687 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/13/7041329.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_7041329
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 H2 Gd O6'
_chemical_formula_weight         303.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
;
2016-11-16 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                86.725(18)
_cell_angle_beta                 64.422(18)
_cell_angle_gamma                67.814(17)
_cell_formula_units_Z            2
_cell_length_a                   6.874(8)
_cell_length_b                   6.987(8)
_cell_length_c                   7.449(8)
_cell_measurement_temperature    299(2)
_cell_volume                     296.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.808
_diffrn_measured_fraction_theta_max 0.808
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1189
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    11.162
_exptl_absorpt_correction_T_max  0.2385
_exptl_absorpt_correction_T_min  0.1748
_exptl_crystal_density_diffrn    3.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.618
_refine_diff_density_min         -2.295
_refine_diff_density_rms         0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0693
_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)+(0.0001P)²+31.4103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                755
_reflns_number_total             840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03589b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7041327--7041329.cif.'
_cod_database_code               7041329
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
O6 O -0.071(3) 0.369(2) 1.711(2) 0.024(4) Uani 1 1 d .
O3 O 0.358(3) 1.165(3) 0.748(3) 0.028(4) Uani 1 1 d .
O4 O 0.327(3) 0.966(3) 0.988(2) 0.026(4) Uani 1 1 d .
C3 C 0.319(4) 1.005(4) 0.819(3) 0.021(5) Uiso 1 1 d .
C2 C 0.265(4) 0.870(4) 0.714(4) 0.023(5) Uani 1 1 d .
H2A H 0.1116 0.9458 0.7185 0.027 Uiso 1 1 calc R
H2B H 0.3804 0.8310 0.5747 0.027 Uiso 1 1 calc R
Gd1 Gd 0.3009(2) 0.32541(18) 1.05584(18) 0.0235(4) Uani 1 1 d .
O1 O 0.099(3) 0.622(2) 0.877(2) 0.022(4) Uani 1 1 d .
O5 O 0.161(3) 0.246(2) 1.380(2) 0.021(4) Uani 1 1 d .
O2 O 0.447(3) 0.573(3) 0.846(2) 0.026(4) Uani 1 1 d .
C4 C 0.021(4) 0.391(3) 1.527(3) 0.020(5) Uani 1 1 d .
C1 C 0.268(5) 0.683(4) 0.816(4) 0.026(6) Uani 1 1 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 O6 Gd1 117.4(13) . 2_568
C3 O3 Gd1 96.5(13) . 1_565
C3 O4 Gd1 112.3(14) . 2_667
C3 O4 Gd1 91.7(13) . 1_565
Gd1 O4 Gd1 115.4(6) 2_667 1_565
O3 C3 O4 117(2) . .
O3 C3 C2 122.2(19) . .
O4 C3 C2 121(2) . .
O3 C3 Gd1 57.2(12) . 1_565
O4 C3 Gd1 61.5(11) . 1_565
C2 C3 Gd1 165.7(16) . 1_565
C1 C2 C3 108.4(19) . .
O5 Gd1 O6 68.8(5) . 2_568
O5 Gd1 O3 131.5(5) . 1_545
O6 Gd1 O3 142.7(6) 2_568 1_545
O5 Gd1 O1 79.4(5) . 2_567
O6 Gd1 O1 77.6(6) 2_568 2_567
O3 Gd1 O1 77.2(5) 1_545 2_567
O5 Gd1 O2 143.1(5) . .
O6 Gd1 O2 80.4(5) 2_568 .
O3 Gd1 O2 85.4(5) 1_545 .
O1 Gd1 O2 114.1(5) 2_567 .
O5 Gd1 O2 83.2(5) . 2_667
O6 Gd1 O2 70.1(6) 2_568 2_667
O3 Gd1 O2 133.9(5) 1_545 2_667
O1 Gd1 O2 147.1(5) 2_567 2_667
O2 Gd1 O2 67.0(6) . 2_667
O5 Gd1 O4 83.8(5) . 2_667
O6 Gd1 O4 129.8(6) 2_568 2_667
O3 Gd1 O4 86.8(6) 1_545 2_667
O1 Gd1 O4 138.9(5) 2_567 2_667
O2 Gd1 O4 101.8(5) . 2_667
O2 Gd1 O4 65.3(6) 2_667 2_667
O5 Gd1 O4 80.8(5) . 1_545
O6 Gd1 O4 142.5(5) 2_568 1_545
O3 Gd1 O4 52.6(5) 1_545 1_545
O1 Gd1 O4 75.7(5) 2_567 1_545
O2 Gd1 O4 134.9(5) . 1_545
O2 Gd1 O4 128.6(5) 2_667 1_545
O4 Gd1 O4 64.6(6) 2_667 1_545
O5 Gd1 O1 131.3(5) . .
O6 Gd1 O1 72.8(5) 2_568 .
O3 Gd1 O1 71.5(5) 1_545 .
O1 Gd1 O1 63.8(5) 2_567 .
O2 Gd1 O1 50.4(5) . .
O2 Gd1 O1 110.7(5) 2_667 .
O4 Gd1 O1 144.8(5) 2_667 .
O4 Gd1 O1 116.5(5) 1_545 .
O5 Gd1 C3 105.5(6) . 1_545
O6 Gd1 C3 148.3(6) 2_568 1_545
O3 Gd1 C3 26.4(6) 1_545 1_545
O1 Gd1 C3 70.7(6) 2_567 1_545
O2 Gd1 C3 111.4(6) . 1_545
O2 Gd1 C3 141.5(6) 2_667 1_545
O4 Gd1 C3 78.2(6) 2_667 1_545
O4 Gd1 C3 26.9(6) 1_545 1_545
O1 Gd1 C3 91.8(6) . 1_545
C1 O1 Gd1 151.4(15) . 2_567
C1 O1 Gd1 91.4(13) . .
Gd1 O1 Gd1 116.2(5) 2_567 .
C4 O5 Gd1 120.4(14) . .
C1 O2 Gd1 100.3(12) . .
C1 O2 Gd1 131.5(15) . 2_667
Gd1 O2 Gd1 113.0(6) . 2_667
O6 C4 O5 127(2) . .
O6 C4 C4 118(2) . 2_568
O5 C4 C4 115(2) . 2_568
O1 C1 O2 117.4(19) . .
O1 C1 C2 123(2) . .
O2 C1 C2 120(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O6 C4 1.27(3) .
O6 Gd1 2.364(16) 2_568
O3 C3 1.28(3) .
O3 Gd1 2.423(18) 1_565
O4 C3 1.29(3) .
O4 Gd1 2.492(17) 2_667
O4 Gd1 2.517(17) 1_565
C3 C2 1.49(3) .
C3 Gd1 2.86(2) 1_565
C2 C1 1.47(3) .
Gd1 O5 2.305(15) .
Gd1 O6 2.364(16) 2_568
Gd1 O3 2.423(18) 1_545
Gd1 O1 2.451(16) 2_567
Gd1 O2 2.470(15) .
Gd1 O2 2.472(16) 2_667
Gd1 O4 2.492(17) 2_667
Gd1 O4 2.517(17) 1_545
Gd1 O1 2.664(15) .
Gd1 C3 2.86(2) 1_545
O1 C1 1.28(3) .
O1 Gd1 2.451(16) 2_567
O5 C4 1.27(3) .
O2 C1 1.29(3) .
O2 Gd1 2.472(16) 2_667
C4 C4 1.50(4) 2_568
