Cobalt Complexes with "Click"-Derived Functional Tripodal Ligands: Spin Crossover and Coordination Ambivalence
David Schweinfurth; Fritz Weisser; Denis Bubrin; Lapo Bogani; Biprajit Sarkar; Inorganic Chemistry 50 (2011) 6114–6121; doi:10.1021/ic200246v

data_4325486
_publ_contact_author_address
;
Institut fuer Anorganische Chemie
Universitaet Stuttgart
Pfaffenwaldring 55
D-70569
Stuttgart
Germany
;
_publ_contact_author_email       bsarkar@iac.uni-stuttgart.de
_publ_contact_author_fax         (+)4971168564165
_publ_contact_author_name        'Dr. Biprajit Sarkar'
_publ_contact_author_phone       (+)4971168564235
_publ_section_title
;
 Cobalt Complexes with "Click"-Derived Functional Tripodal Ligands: Spin
 Crossover and Coordination Ambivalence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6114
_journal_page_last               6121
_journal_paper_doi               10.1021/ic200246v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C54 H84 Co N20, 2(Cl O4)'
_chemical_formula_sum            'C54 H84 Cl2 Co N20 O8'
_chemical_formula_weight         1271.24
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9903(3)
_cell_length_b                   18.3870(2)
_cell_length_c                   18.3964(3)
_cell_measurement_reflns_used    7982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.41
_cell_volume                     6085.30(16)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Kappa CCD (Nonius)'
_diffrn_measurement_method       CCD
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14056
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         7.11
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_correction_T_min  0.9571
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Scalepack (W. Minor & Z. Otwinowski)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.071
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0292P)^2^+10.7875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                5684
_reflns_number_total             7367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200246v_si_004.cif
_cod_data_source_block           c:\crystal\x-red\dsmrz10
_cod_database_code               4325486