Polymorphism in a Cobalt-Based Single-Ion Magnet Tuning Its Barrier to Magnetization Relaxation.
Pavlov, Alexander A.; Nelyubina, Yulia V.; Kats, Svitlana V.; Penkova, Larysa V.; Efimov, Nikolay N.; Dmitrienko, Artem O.; Vologzhanina, Anna V.; Belov, Alexander S.; Voloshin, Yan Z.; Novikov, Valentin V.; The journal of physical chemistry letters 7 (2016) 4111–4116; doi:10.1021/acs.jpclett.6b02091

data_8000352
_publ_section_title
;
 Polymorphism in a Cobalt-Based Single-Ion Magnet Tuning Its Barrier to
 Magnetization Relaxation.
;
_journal_issue                   20
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              4111
_journal_page_last               4116
_journal_paper_doi               10.1021/acs.jpclett.6b02091
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C31 H51 B Co N9 O3, Cl'
_chemical_formula_sum            'C31 H51 B Cl Co N9 O3'
_chemical_formula_weight         702.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                84.999(7)
_cell_angle_beta                 84.042(6)
_cell_angle_gamma                63.879(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1868(7)
_cell_length_b                   8.2071(7)
_cell_length_c                   29.482(3)
_cell_measurement_reflns_used    2066
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1767.1(3)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX2 DUO CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18517
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.968
_diffrn_reflns_theta_min         3.017
_exptl_absorpt_coefficient_mu    4.864
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.4273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       plate
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.676
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       0.0102(18)
_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   2.465
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5740
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      2.467
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.1451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+1.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3514
_refine_ls_wR_factor_ref         0.3567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5341
_reflns_number_total             5740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz6b02091_si_003.cif
_cod_data_source_block           CoB
_cod_database_code               8000352
_shelx_estimated_absorpt_t_min   0.376
_shelx_estimated_absorpt_t_max   0.953
_shelxl_version_number           2014/6
_shelx_res_checksum              90082
_shelx_hkl_checksum              70396