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_4325484
_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         'C36 H39 Co N13, C2 H3 N, 2(Cl O4)'
_chemical_formula_sum            'C38 H42 Cl2 Co N14 O8'
_chemical_formula_weight         952.69
_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                79.928(14)
_cell_angle_beta                 78.168(11)
_cell_angle_gamma                60.612(13)
_cell_formula_units_Z            2
_cell_length_a                   12.4046(19)
_cell_length_b                   12.482(2)
_cell_length_c                   17.162(3)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      5.1
_cell_volume                     2257.5(7)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9047
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       Plate
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       constr
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                6495
_reflns_number_total             8625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200246v_si_002.cif
_cod_data_source_block           wei02
_cod_database_code               4325484