First Example of a Reversible Single-Crystal-to-Single-Crystal Polymerization-Depolymerization Accompanied by a Magnetic Anomaly for a Transition-Metal Complex with an Organic Radical
Victor I. Ovcharenko; Sergey V. Fokin; Elvina T. Kostina; Galina V. Romanenko; Artem S. Bogomyakov; Eugene V. Tretyakov; Inorganic Chemistry 51 (2012) 12188–12194; doi:10.1021/ic301328x

data_4331002
_publ_section_title
;
 First Example of a Reversible Single-Crystal-to-Single-Crystal
 Polymerization-Depolymerization Accompanied by a Magnetic Anomaly for a
 Transition-Metal Complex with an Organic Radical
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12188
_journal_page_last               12194
_journal_paper_doi               10.1021/ic301328x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C13 H21 N4 O2'
_chemical_formula_weight         265.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3771(17)
_cell_length_b                   14.030(3)
_cell_length_c                   18.121(3)
_cell_measurement_reflns_used    610
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.87
_cell_volume                     2892.5(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1757
_diffrn_reflns_av_sigmaI/netI    0.1996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12559
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.3210
_exptl_absorpt_correction_T_min  0.1902
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark_violet
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.2040
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                964
_reflns_number_total             3142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301328x_si_002_2.cif
_cod_data_source_block           Lb_29xs
_cod_original_cell_volume        2892.6(8)
_cod_database_code               4331002