Magnetic Properties of Hexanuclear Lanthanide(III) Clusters Incorporating a Central μ6-Carbonate Ligand Derived from Atmospheric CO2 Fixation
Stuart K. Langley; Boujemaa Moubaraki; Keith S. Murray; Inorganic Chemistry 51 (2012) 3947–3949; doi:10.1021/ic3002724

data_4328862
_publ_contact_author_address
; School of Chemistry, 171 
  Monash university, 
  Vic 3800, 
  Australia
;
_publ_contact_author_email       Keith.murray@sci.monash.edu.au
_publ_contact_author_fax         +61-3-9905-4597
_publ_contact_author_name        'Keith. S. Murray'
_publ_contact_author_phone       +61-3-9905-4512
_publ_section_title
;
 Magnetic Properties of Hexanuclear Lanthanide(III) Clusters Incorporating
 a Central \m6-Carbonate Ligand Derived from Atmospheric CO2 Fixation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3947
_journal_page_last               3949
_journal_paper_doi               10.1021/ic3002724
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C64.5 H98 Cl7 Gd6 N14 O38'
_chemical_formula_weight         2869.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.636(2)
_cell_angle_beta                 111.251(2)
_cell_angle_gamma                97.178(2)
_cell_formula_units_Z            2
_cell_length_a                   16.5364(6)
_cell_length_b                   17.1890(5)
_cell_length_c                   18.7018(7)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.14
_cell_volume                     4869.6(3)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_molecular_graphics    x-seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'phi and omega 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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66069
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.306
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_description       block
_exptl_crystal_F_000             2770
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.40
_refine_diff_density_min         -1.745
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1271
_refine_ls_number_reflns         22153
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0505P)^2^+0.8894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                15084
_reflns_number_total             22153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3002724_si_002.cif
_cod_data_source_block           global
_cod_original_formula_sum        'C64.50 H98 Cl7 Gd6 N14 O38'
_cod_database_code               4328862