Molecular Magnets Based on Homometallic Hexanuclear Lanthanide(III) Complexes.
Das, Sourav; Hossain, Sakiat; Dey, Atanu; Biswas, Sourav; Sutter, Jean-Pascal; Chandrasekhar, Vadapalli; Inorganic chemistry 53 (2014) 5020–5028; doi:10.1021/ic500052v

data_4338211
_publ_section_title
;
 Molecular Magnets Based on Homometallic Hexanuclear Lanthanide(III)
 Complexes.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5020
_journal_page_last               5028
_journal_paper_doi               10.1021/ic500052v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C64 H78 Gd6 N12 O28, 2(C H4 O), 4(Cl), 8(H2 O)'
_chemical_formula_sum            'C66 H102 Cl4 Gd6 N12 O38'
_chemical_formula_weight         2756.90
_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_method           SHELXL-97
_cell_angle_alpha                69.631(5)
_cell_angle_beta                 89.371(5)
_cell_angle_gamma                76.267(5)
_cell_formula_units_Z            1
_cell_length_a                   12.065(5)
_cell_length_b                   12.880(5)
_cell_length_c                   16.967(5)
_cell_measurement_reflns_used    4021
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.25
_cell_volume                     2393.7(15)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12467
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    4.295
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.741898
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1338
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.022
_refine_diff_density_max         2.840
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     588
_refine_ls_number_reflns         8282
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0977P)^2^+9.0771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                6495
_reflns_number_total             8282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500052v_si_003.cif
_cod_data_source_block           Gd6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338211--4338214.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4338211