Exchange-coupled high-spin, low-spin and spin-crossover dicobalt(ii) complexes of a pyridazine-containing Schiff-base macrocycle: control of cobalt(ii) spin state by choice of axial ligands
Brooker, Sally; de Geest, Duncan J.; Kelly, Robert J.; Plieger, Paul G.; Moubaraki, Boujemaa; Murray, Keith S.; Jameson, Geoffrey B.; Journal of the Chemical Society, Dalton Transactions  (2002) 2080–; doi:10.1039/b111267h

data_7011399
_publ_section_title
;
 Exchange-coupled high-spin, low-spin and spin-crossover dicobalt(ii)
 complexes of a pyridazine-containing Schiff-base macrocycle: control
 of cobalt(ii) spin state by choice of axial ligands
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2080
_journal_paper_doi               10.1039/b111267h
_journal_year                    2002
_chemical_formula_sum            'C18 H36 Co2 N8 O20 S4'
_chemical_formula_weight         930.65
_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                64.045(4)
_cell_angle_beta                 69.945(4)
_cell_angle_gamma                85.962(4)
_cell_formula_units_Z            1
_cell_length_a                   8.285(3)
_cell_length_b                   10.959(3)
_cell_length_c                   11.605(4)
_cell_measurement_temperature    163(2)
_cell_volume                     886.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker SMART area detector'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11375
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   semi-empirical(SADABS)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0440P)^2^+0.6165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                3426
_reflns_number_total             3716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111267h.txt
_cod_data_source_block           codt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011399