Two field-induced slow magnetic relaxation processes in a mononuclear Co(ii) complex with a distorted octahedral geometry.
Li, Jing; Han, Yuan; Cao, Fan; Wei, Rong-Min; Zhang, Yi-Quan; Song, You; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9279–9284; doi:10.1039/c6dt00979d

data_7039162
_publ_section_title
;
 Two field-induced slow magnetic relaxation processes in a mononuclear
 Co(ii) complex with a distorted octahedral geometry.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9279
_journal_page_last               9284
_journal_paper_doi               10.1039/c6dt00979d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C30 H44 B2 Co N12'
_chemical_formula_sum            'C30 H44 B2 Co N12'
_chemical_formula_weight         653.32
_chemical_name_common            Co(Tp*)2
_chemical_name_systematic
'Cobalt Bis-hydridotris(3,5-dimethylpyrazole)borate '
_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
;
2016-04-29 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                106.446(3)
_cell_angle_beta                 108.868(3)
_cell_angle_gamma                109.701(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8252(14)
_cell_length_b                   10.8259(17)
_cell_length_c                   11.028(3)
_cell_measurement_reflns_used    2472
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.23
_cell_volume                     842.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5541
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             345
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+0.1439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                3274
_reflns_number_total             3837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00979d2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7039162.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7039162
_solvent_exptl_crystal_recrystallization_method 'CH2Cl2 and iPrOH'