Linear Trinuclear Mixed-Metal CoII-GdIII-CoII Single-Molecule Magnet: [L2Co2Gd][NO3].2CHCl3 (LH3= (S)P[N(Me)NCH-C6H3-2-OH-3-OMe]3)
Vadapalli Chandrasekhar; Balasubramanian Murugesa Pandian; Ramachandran Azhakar; Jagadese J. Vittal; Rodolphe Clérac; Inorganic Chemistry 46 (2007) 5140–5142; doi:10.1021/ic070321c

data_4308256
_publ_contact_author             'Vadapalli Chandrasekhar'
_publ_contact_author_email       vc@iitk.ac.in
_publ_section_title
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Linear Trinuclear Mixed-Metal CoII-GdIII-CoII Single-Molecule Magnet:
[L2Co2Gd][NO3].2CHCl3 (LH3= (S)P[N(Me)NCH-C6H3-2-OH-3-OMe]3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5140
_journal_page_last               5142
_journal_paper_doi               10.1021/ic070321c
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C56 H62 Cl6 Co2 Gd N13 O15 P2 S2'
_chemical_formula_weight         1771.06
_chemical_name_systematic
;
 ?
;
_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                83.390(6)
_cell_angle_beta                 72.027(5)
_cell_angle_gamma                61.945(4)
_cell_formula_units_Z            1
_cell_length_a                   11.493(3)
_cell_length_b                   12.151(4)
_cell_length_c                   15.795(4)
_cell_measurement_reflns_used    903
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.71
_cell_volume                     1850.4(9)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10604
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.77111
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             891
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.407
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0641
_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^)+(0.1250P)^2^+0.9539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                5082
_reflns_number_total             6522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070321c-file003.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1850.4(8)
_cod_database_code               4308256