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_4327816
_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            'C12 H20 Gd2 O13'
_chemical_formula_weight         686.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.194(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1147(12)
_cell_length_b                   16.7364(9)
_cell_length_c                   8.4586(5)
_cell_measurement_temperature    298(2)
_cell_volume                     2047.0(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5660
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    6.482
_exptl_absorpt_correction_T_max  0.8496
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.875
_refine_diff_density_min         -1.829
_refine_diff_density_rms         0.269
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0000P)^2^+35.9025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                2893
_reflns_number_total             3571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2018314_si_001_1.cif
_cod_data_source_block           4
_cod_database_code               4327816