Solvation effects on the valence tautomeric transition of a cobalt complex in the solid state
Mulyana, Yanyan; Poneti, Giordano; Moubaraki, Boujemaa; Murray, Keith S.; Abrahams, Brendan F.; Sorace, Lorenzo; Boskovic, Colette; Dalton Transactions 39 (2010) 4757–; doi:10.1039/b916749h

data_7024416
_publ_section_title
;
 Solvation effects on the valence tautomeric transition of a cobalt
 complex in the solid state
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4757
_journal_paper_doi               10.1039/b916749h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C144 H220 Co3 N6 O12'
_chemical_formula_weight         2404.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.183(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.456(7)
_cell_length_b                   15.477(5)
_cell_length_c                   23.064(7)
_cell_measurement_temperature    130(2)
_cell_volume                     7013(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.1269
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15525
_diffrn_reflns_theta_full        51.28
_diffrn_reflns_theta_max         51.28
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    3.194
_exptl_absorpt_correction_T_max  0.7842
_exptl_absorpt_correction_T_min  0.5024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2606
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         7167
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0929P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                3790
_reflns_number_total             7167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916749h.txt
_cod_data_source_block           compound_1_hex_130K
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7024416