One-dimensional GdIII‒MII (M = Mn, Co) acetate chains exhibiting a large cryogenic magnetocaloric effect at ΔH = 3 T
Pan, Yin-Yin; Yang, Yan; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun; Inorg. Chem. Front. 1 (2014) 649–; doi:10.1039/C4QI00078A

data_4348240
_publ_section_title
;
 One-dimensional GdIII--MII (M = Mn, Co) acetate chains exhibiting a large
 cryogenic magnetocaloric effect at \DH = 3 T
;
_journal_issue                   8
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              649
_journal_paper_doi               10.1039/C4QI00078A
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C8 H22 Gd Mn0.5 O13'
_chemical_formula_weight         510.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                111.426(7)
_cell_angle_beta                 108.079(7)
_cell_angle_gamma                93.090(6)
_cell_formula_units_Z            2
_cell_length_a                   8.2014(6)
_cell_length_b                   10.2761(6)
_cell_length_c                   11.3982(10)
_cell_measurement_reflns_used    2705
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.4210
_cell_measurement_theta_min      3.7060
_cell_volume                     834.76(13)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w 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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5565
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_T_max  0.5586
_exptl_absorpt_correction_T_min  0.4736
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             501
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0356P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                3079
_reflns_number_total             3274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00078a2.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        834.76(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C8 H22 Gd Mn0.50 O13'
_cod_database_code               4348240