Complex materials for molecular spintronics applications: cobalt bis(dioxolene) valence tautomers, from molecules to polymers.
Calzolari, Arrigo; Chen, Yifeng; Lewis, Geoffrey F.; Dougherty, Daniel B.; Shultz, David; Nardelli, Marco Buongiorno; The journal of physical chemistry. B 116 (2012) 13141–13148; doi:10.1021/jp3099895

data_1508539
_publ_section_title
;
 Complex materials for molecular spintronics applications: cobalt
 bis(dioxolene) valence tautomers, from molecules to polymers.
;
_journal_issue                   43
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              13141
_journal_page_last               13148
_journal_paper_doi               10.1021/jp3099895
_journal_volume                  116
_journal_year                    2012
_chemical_formula_moiety         'C58 H64 Co N2 O8,2(C7 H8)'
_chemical_formula_sum            'C72 H80 Co N2 O8'
_chemical_formula_weight         1160.31
_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
_audit_update_record
;
2012-05-30 # Formatted by publCIF
;
_cell_angle_alpha                75.836(2)
_cell_angle_beta                 76.571(2)
_cell_angle_gamma                89.829(3)
_cell_formula_units_Z            4
_cell_length_a                   13.8959(5)
_cell_length_b                   20.1236(7)
_cell_length_c                   24.2675(6)
_cell_measurement_reflns_used    11653
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      62.3680
_cell_measurement_theta_min      2.5831
_cell_volume                     6389.4(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39415
_diffrn_reflns_theta_full        62.46
_diffrn_reflns_theta_max         62.46
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    2.548
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2468.0
_exptl_crystal_size_max          0.4550
_exptl_crystal_size_mid          0.1847
_exptl_crystal_size_min          0.0492
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1433
_refine_ls_number_reflns         19857
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1058P)^2^+7.9437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2104
_reflns_number_gt                14487
_reflns_number_total             19857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp3099895_si_003.cif
_cod_data_source_block           exp_3116
_cod_database_code               1508539