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_7117020
_publ_section_title
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 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_moiety         '0.25(Gd8 H32 O28)'
_chemical_formula_sum            'Gd2 H8 O7'
_chemical_formula_weight         434.56
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-12-17
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4465)
;
_audit_update_record
;
2015-01-14 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.583(3)
_cell_length_b                   12.975(3)
_cell_length_c                   7.3106(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1573.0(6)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5676
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         4.01
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    16.698
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_refine_diff_density_max         6.179
_refine_diff_density_min         -2.606
_refine_diff_density_rms         0.615
_refine_ls_extinction_coef       0.00181(17)
_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   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.312
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1227P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                597
_reflns_number_total             730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01254f2.cif
_cod_data_source_block           p
_cod_original_cell_volume        1573.0(5)
_cod_original_formula_sum        'H8 Gd2 O7'
_cod_database_code               7117020
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H1 of O1, H2 of O2, H3 of O3, {H1WA,H1WB} of O1W, {H2WA,H2WB} of O2W
2. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5) H2WA(0.5) H2WB(0.5)
3.a Riding coordinates:
 O1(H1), O2(H2), O3(H3), O1W(H1WA,H1WB), O2W(H2WA,H2WB)
;