Temperature- and vapor-induced reversible single-crystal-to-single-crystal transformations of three 2D/3D Gd(III)-organic frameworks exhibiting significant magnetocaloric effects.
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; Dalton transactions (Cambridge, England : 2003) 46 (2016) 64–70; doi:10.1039/c6dt03589b

data_7041329
_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/[\s^2^(Fo^2^)+(0.0001P)^2^+31.4103P] where P=(Fo^2^+2Fc^2^)/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