Modulating Magnetic Refrigeration through Structural Variation in Co(II/III)-Gd(III) Clusters.
Sheikh, Javeed Ahmad; Clearfield, Abraham; Inorganic chemistry 56 (2017) 2843–2848; doi:10.1021/acs.inorgchem.6b02398

data_4345558
_publ_section_title
;
 Modulating Magnetic Refrigeration through Structural Variation in
 Co(II/III)-Gd(III) Clusters.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2843
_journal_page_last               2848
_journal_paper_doi               10.1021/acs.inorgchem.6b02398
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C61 H117 Co4 Gd3 N2 O32 P2'
_chemical_formula_sum            'C61 H117 Co4 Gd3 N2 O32 P2'
_chemical_formula_weight         2159.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.76(4)
_cell_angle_beta                 97.78(4)
_cell_angle_gamma                105.15(5)
_cell_formula_units_Z            2
_cell_length_a                   12.59(3)
_cell_length_b                   14.48(4)
_cell_length_c                   25.48(6)
_cell_measurement_reflns_used    10013
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.552
_cell_measurement_theta_min      1.912
_cell_volume                     4339(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.2655
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14522
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        24.552
_diffrn_reflns_theta_max         24.552
_diffrn_reflns_theta_min         1.912
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2166
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   0.520
_exptl_transmission_factor_min   0.352
_refine_diff_density_max         2.973
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         14522
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+0.7601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8629
_reflns_number_total             14522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02398_si_002.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        4339(20)
_cod_database_code               4345558
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.352
_shelx_estimated_absorpt_t_max   0.520
_shelx_res_checksum              68748
_shelx_hkl_checksum              87328