Polynuclear and Polymeric Gadolinium Acetate Derivatives with Large Magnetocaloric Effect
Fu-Sheng Guo; Ji-Dong Leng; Jun-Liang Liu; Zhao-Sha Meng; Ming-Liang Tong; Inorganic Chemistry 51 (2012) 405–413; doi:10.1021/ic2018314

data_4327817
_publ_contact_author
;
      Professor Ming-Liang Tong
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou 510275
      PR China
;
_publ_contact_author_email       tongml@mail.sysu.edu.cn
_publ_contact_author_fax         81-20-8411-2245
_publ_contact_author_phone       86-20-8411-0966
_publ_section_title
;
 Polynuclear and Polymeric Gadolinium Acetate Derivatives with Large
 Magnetocaloric Effect
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              405
_journal_page_last               413
_journal_paper_doi               10.1021/ic2018314
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C66 H58 Gd2 O14'
_chemical_formula_weight         1389.62
_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
_cell_angle_alpha                97.530(2)
_cell_angle_beta                 99.024(2)
_cell_angle_gamma                112.257(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2572(7)
_cell_length_b                   11.9092(9)
_cell_length_c                   13.7512(8)
_cell_measurement_temperature    298(2)
_cell_volume                     1501.68(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11325
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_correction_T_min  0.7521
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.328
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5721
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+2.8911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                3506
_reflns_number_total             5721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2018314_si_001_2.cif
_cod_data_source_block           1_298K
_cod_database_code               4327817