Metal Dilution Effects on Entropy and Light-Induced Valence Tautomeric Interconversion in a 1:1 Cobalt-Dioxolene Complex
A. Dei; G. Poneti; L. Sorace; Inorganic Chemistry 49 (2010) 3271–3277; doi:10.1021/ic902255j

data_4315289
_publ_contact_author_address
;
Department of Chemistry
University of Florence
Via della Lastruccia 3
Sesto Fiorentino (FI)
Italy
;
_publ_contact_author_email       andrea.dei@unifi.it
_publ_contact_author_fax         39(055)4573280
_publ_contact_author_name        'Dei, A.'
_publ_contact_author_phone       39(055)4573372
_publ_section_title
;
 Metal Dilution Effects on Entropy and Light-Induced Valence Tautomeric
 Interconversion in a 1:1 Cobalt-Dioxolene Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3271
_journal_page_last               3277
_journal_paper_doi               10.1021/ic902255j
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C82 H100 F12 N8 O4 P2 Zn2'
_chemical_formula_sum            'C82 H100 F12 N8 O4 P2 Zn2'
_chemical_formula_weight         1682.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-05-21T16:15:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 94.190(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.650(5)
_cell_length_b                   32.283(5)
_cell_length_c                   22.092(5)
_cell_measurement_reflns_used    11327
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      23.05
_cell_measurement_theta_min      3.78
_cell_measurement_wavelength     0.71073
_cell_volume                     8287(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.1136
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30476
_diffrn_reflns_theta_full        23.05
_diffrn_reflns_theta_max         23.05
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_10 beta (release 21.06.2004 CrysAlis171 .NET)
        (compiled Jun 21 2004,12:00:08)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         11327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.1815
_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+33.9593*P+(0.1082P)^2^+0.0400sin\q/\l]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.2775
_reflns_number_gt                6070
_reflns_number_total             11327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902255j_si_001.cif
_cod_data_source_block           filtro055
_cod_database_code               4315289