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_8000353
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.734(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.440(7)
_cell_length_b                   8.0312(16)
_cell_length_c                   13.936(3)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      3
_cell_measurement_theta_min      30
_cell_volume                     3630.5(13)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.450
_diffrn_measured_fraction_theta_max 0.426
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.450
_diffrn_reflns_Laue_measured_fraction_max 0.426
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2501
_diffrn_reflns_point_group_measured_fraction_full 0.450
_diffrn_reflns_point_group_measured_fraction_max 0.426
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.883
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       plate
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+65.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1993
_reflns_number_total             2501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz6b02091_si_002.cif
_cod_data_source_block           CoA
_cod_original_cell_volume        3630.4(13)
_cod_database_code               8000353
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.733
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3A(0.028) H6D(0.034) H9B(0.025) H1A(0.023) H1B(0.023) H1C(0.023)
 H4A(0.023) H5A(0.025) H6A(0.026) H6B(0.026) H6C(0.026) H9A(0.029) H10A(0.028)
 H11A(0.026) H11B(0.026) H11C(0.026) H14A(0.035) H15A(0.037) H16A(0.03)
 H16B(0.03) H17A(0.022) H17B(0.022) H18A(0.027) H18B(0.027) H19A(0.032)
 H19B(0.032) H20A(0.047) H20B(0.047) H21A(0.025) H21B(0.025) H22A(0.038)
 H22B(0.038) H23A(0.036) H23B(0.036) H24A(0.036) H24B(0.036) H25A(0.046)
 H25B(0.046) H26A(0.044) H26B(0.044) H27A(0.053) H27B(0.053) H28A(0.039)
 H28B(0.039) H29A(0.062) H29B(0.062) H30A(0.046) H30B(0.046) H31A(0.07)
 H31B(0.07) H31C(0.07)
 Fixed X: H3A(0.4428) H6D(0.4507) H9B(0.4408) H1A(0.2552) H1B(0.286)
 H1C(0.2904) H4A(0.3754) H5A(0.4489) H6A(0.2722) H6B(0.3091) H6C(0.308)
 H9A(0.3962) H10A(0.4629) H11A(0.2502) H11B(0.2827) H11C(0.2821) H14A(0.3673)
 H15A(0.4419) H16A(0.1834) H16B(0.1886) H17A(0.1917) H17B(0.2011) H18A(0.1221)
 H18B(0.1305) H19A(0.1363) H19B(0.1472) H20A(0.0654) H20B(0.0759) H21A(0.0846)
 H21B(0.0945) H22A(0.0237) H22B(0.0137) H23A(0.0426) H23B(0.032) H24A(-0.0289)
 H24B(-0.0398) H25A(-0.012) H25B(-0.0211) H26A(-0.0829) H26B(-0.0919) H27A(-
 0.0656) H27B(-0.0737) H28A(-0.1378) H28B(-0.1452) H29A(-0.1176) H29B(-0.1236)
 H30A(-0.1962) H30B(-0.1904) H31A(-0.2144) H31B(-0.1752) H31C(-0.1693)
 Fixed Y: H3A(0.9644) H6D(0.6507) H9B(0.638) H1A(1.2027) H1B(1.3079)
 H1C(1.3149) H4A(1.3735) H5A(1.2621) H6A(0.5046) H6B(0.5427) H6C(0.3702)
 H9A(0.4222) H10A(0.4905) H11A(0.5209) H11B(0.3789) H11C(0.5506) H14A(0.4075)
 H15A(0.4737) H16A(0.795) H16B(0.6121) H17A(0.9143) H17B(0.7352) H18A(0.8446)
 H18B(0.6527) H19A(0.9228) H19B(0.7337) H20A(0.8478) H20B(0.6559) H21A(0.9168)
 H21B(0.7246) H22A(0.6559) H22B(0.8477) H23A(0.7285) H23B(0.9191) H24A(0.6561)
 H24B(0.8456) H25A(0.7301) H25B(0.9222) H26A(0.6642) H26B(0.857) H27A(0.733)
 H27B(0.9262) H28A(0.6771) H28B(0.8731) H29A(0.7237) H29B(0.9206) H30A(0.8799)
 H30B(0.6825) H31A(0.7975) H31B(0.9183) H31C(0.7215)
 Fixed Z: H3A(0.0836) H6D(0.1805) H9B(-0.0116) H1A(0.1166) H1B(0.0513)
 H1C(0.1657) H4A(0.0997) H5A(0.079) H6A(0.3446) H6B(0.4187) H6C(0.3612)
 H9A(0.3988) H10A(0.3179) H11A(-0.1152) H11B(-0.1418) H11C(-0.2) H14A(-0.2021)
 H15A(-0.1605) H16A(0.0881) H16B(0.1318) H17A(0.2415) H17B(0.2874) H18A(0.2124)
 H18B(0.2383) H19A(0.3744) H19B(0.4012) H20A(0.3448) H20B(0.3661) H21A(0.5055)
 H21B(0.5266) H22A(0.4973) H22B(0.4754) H23A(0.661) H23B(0.639) H24A(0.6414)
 H24B(0.6174) H25A(0.8039) H25B(0.7804) H26A(0.769) H26B(0.747) H27A(0.9363)
 H27B(0.9147) H28A(0.9021) H28B(0.8878) H29A(1.0677) H29B(1.0537) H30A(1.0244)
 H30B(1.0361) H31A(1.1826) H31B(1.1878) H31C(1.1995)
;
_shelx_res_checksum              28955
_shelx_hkl_checksum              90515