Novel mixed-valent CoII2CoIII4LnIII4 aggregates with ligands derived from tris-(hydroxymethyl)aminomethane (Tris)
Xiang, Hua; Lan, Yanhua; Li, Huan-Yong; Jiang, Long; Lu, Tong-Bu; Anson, Christopher E.; Powell, Annie K.; Dalton Transactions 39 (2010) 4737–; doi:10.1039/c000008f

data_7025392
_publ_section_title
;
 Novel mixed-valent CoII2CoIII4LnIII4 aggregates with ligands derived from
 tris-(hydroxymethyl)aminomethane (Tris)
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4737
_journal_paper_doi               10.1039/c000008f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C45 H96 Co6 Gd4 N12 O50, 2(N O3), 5(C H4 O), 4(H2 O)'
_chemical_formula_sum            'C50 H124 Co6 Gd4 N14 O65'
_chemical_formula_weight         2944.21
_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                72.486(3)
_cell_angle_beta                 71.881(4)
_cell_angle_gamma                73.986(4)
_cell_formula_units_Z            1
_cell_length_a                   12.8831(6)
_cell_length_b                   13.6555(5)
_cell_length_c                   16.0874(6)
_cell_measurement_reflns_used    2617
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      63.65
_cell_measurement_theta_min      2.79
_cell_volume                     2512.73(19)
_computing_cell_refinement       'FRAMBO (BrukerAXS Inc., 2003)'
_computing_data_collection       'FRAMBO (BrukerAXS Inc., 2003)'
_computing_data_reduction        'SAINT+ 6.0 (Bruker AXS Inc., 2000)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.1543
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20277
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         89.74
_diffrn_reflns_theta_min         6.15
_exptl_absorpt_coefficient_mu    25.278
_exptl_absorpt_correction_T_max  0.0501
_exptl_absorpt_correction_T_min  0.0449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10863
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0472P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                6337
_reflns_number_total             10863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000008f.txt
_cod_data_source_block           10428
_cod_original_cell_volume        2512.73(18)
_cod_database_code               7025392