Spin Crossover in Fe(II) and Co(II) Complexes with the Same Click-Derived Tripodal Ligand.
Schweinfurth, David; Demeshko, Serhiy; Hohloch, Stephan; Steinmetz, Marc; Brandenburg, Jan Gerit; Dechert, Sebastian; Meyer, Franc; Grimme, Stefan; Sarkar, Biprajit; Inorganic chemistry 53 (2014) 8203–8212; doi:10.1021/ic500264k

data_4340809
_publ_section_title
;
 Spin Crossover in Fe(II) and Co(II) Complexes with the Same Click-Derived
 Tripodal Ligand.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8203
_journal_page_last               8212
_journal_paper_doi               10.1021/ic500264k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C60 H60 Co N20, 2(B F4)'
_chemical_formula_sum            'C60 H60 B2 Co F8 N20'
_chemical_formula_weight         1293.83
_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                94.071(2)
_cell_angle_beta                 104.240(2)
_cell_angle_gamma                93.664(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0818(4)
_cell_length_b                   11.1374(4)
_cell_length_c                   13.8995(6)
_cell_measurement_reflns_used    6976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     1503.58(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12693
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         7.25
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.9732
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Scalepack (W. Minor & Z. Otwinowski)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'lath shaped'
_exptl_crystal_F_000             669
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0000P)^2^+2.2201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                4761
_reflns_number_total             7048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500264k_si_002.cif
_cod_data_source_block           dsdez09
_cod_depositor_comments
'Adding full bibliography for 4340804--4340809.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340809