Effect of coordination geometry on the magnetic properties of a series of Ln<sub>2</sub> and Ln<sub>4</sub> hydroxo clusters.
Rasamsetty, Amaleswari; Das, Chinmoy; Sañudo, E Carolina; Shanmugam, Maheswaran; Baskar, Viswanathan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1726–1738; doi:10.1039/c7dt00172j

data_7044982
_publ_section_title
;
 Effect of coordination geometry on the magnetic properties of a series of
 Ln<sub>2</sub> and Ln<sub>4</sub> hydroxo clusters.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1726
_journal_page_last               1738
_journal_paper_doi               10.1039/c7dt00172j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C92 H116 Gd4 O32'
_chemical_formula_sum            'C92 H116 Gd4 O32'
_chemical_formula_weight         2362.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-17 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.401(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.191(4)
_cell_length_b                   14.292(3)
_cell_length_c                   27.482(5)
_cell_measurement_reflns_used    9372
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.18
_cell_volume                     9699(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            89512
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.773
_diffrn_reflns_theta_max         24.773
_diffrn_reflns_theta_min         1.002
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_T_max  0.7686
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       block
_exptl_crystal_F_000             4720
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.444
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         16610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+32.4624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14555
_reflns_number_total             16610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00172j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7044982--7044987.cif.'
_cod_database_code               7044982
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.665
_shelx_estimated_absorpt_t_max   0.769
_shelx_res_checksum              55785