Magnetocaloric effect and thermal conductivity of Gd(OH)3 and Gd2O(OH)4(H2O)2
Yan Yang; Qian-Chong Zhang; Yin-Yin Pan; La-Sheng Long; Lan-Sun Zheng; Chem.Commun. 51 (2015) 7317–; doi:10.1039/C5cc01254F

data_7117021
_publ_section_title
;
 Magnetocaloric effect and thermal conductivity of Gd(OH)3 and
 Gd2O(OH)4(H2O)2
;
_journal_name_full               Chem.Commun.
_journal_page_first              7317
_journal_paper_doi               10.1039/C5cc01254F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'Gd H3 O3'
_chemical_formula_weight         208.27
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-14 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.2993(8)
_cell_length_b                   6.2993(8)
_cell_length_c                   3.6057(6)
_cell_measurement_temperature    293(2)
_cell_volume                     123.91(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.912
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1226
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            219
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.875
_diffrn_reflns_theta_min         3.735
_exptl_absorpt_coefficient_mu    26.470
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.582
_exptl_crystal_F_000             182
_refine_diff_density_max         3.726
_refine_diff_density_min         -2.947
_refine_diff_density_rms         0.919
_refine_ls_extinction_coef       1.9(5)
_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   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         93
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1320P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1634
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                87
_reflns_number_total             93
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc01254f2.cif
_cod_data_source_block           p1
_cod_original_cell_volume        123.91(4)
_cod_original_formula_sum        'H3 Gd O3'
_cod_database_code               7117021
_shelxl_version_number           2013-2
_shelx_res_checksum              54746