Polymorphism and “reverse” spin transition in the spin crossover system [Co(4-terpyridone)2](CF3SO3)2·1H2O
Agustí, Gloria; Bartual, Carlos; Martínez, Víctor; Muñoz-Lara, Francisco J.; Gaspar, Ana B.; Muñoz, M. Carmen; Real, José A.; New Journal of Chemistry 33 (2009) 1262–; doi:10.1039/b905674b

data_7053813
_publ_section_title
;
 Polymorphism and &#x201C;reverse&#x201D; spin transition in the spin
 crossover system [Co(4-terpyridone)2](CF3SO3)2&#x00B7;1H2O
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1262
_journal_paper_doi               10.1039/b905674b
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C32 H24 Co F6 N6 O9 S2'
_chemical_formula_weight         873.62
_chemical_name_systematic
;
?
;
_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                75.456(4)
_cell_angle_beta                 71.982(4)
_cell_angle_gamma                72.274(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5700(4)
_cell_length_b                   14.3510(9)
_cell_length_c                   14.9540(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1832.19(18)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8534
_diffrn_reflns_theta_full        22.88
_diffrn_reflns_theta_max         22.88
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.005(5)
_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   1.263
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2661
_refine_ls_wR_factor_ref         0.3108
_reflns_number_gt                3365
_reflns_number_total             4930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905674bsup1.cif
_cod_data_source_block           polymorph2_293K
_cod_original_cell_volume        1832.19(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053813