Tuning the Ising-type anisotropy in trigonal bipyramidal Co(ii) complexes.
Shao, Feng; Cahier, Benjamin; Guihéry, Nathalie; Rivière, Eric; Guillot, Régis; Barra, Anne-Laure; Lan, Yanhua; Wernsdorfer, Wolfgang; Campbell, Victoria E.; Mallah, Talal; Chemical communications (Cambridge, England) 51 (2015) 16475–16478; doi:10.1039/c5cc07741a

data_7118045
_publ_section_title
;
 Tuning the Ising-type anisotropy in trigonal bipyramidal Co(ii)
 complexes.
;
_journal_issue                   92
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              16475
_journal_page_last               16478
_journal_paper_doi               10.1039/c5cc07741a
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C24 H20 B, C15 H33 Cl Co N S3 '
_chemical_formula_sum            'C39 H53 B Cl Co N S3'
_chemical_formula_weight         737.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-04-27 deposited with the CCDC.
2015-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.507(2)
_cell_angle_beta                 92.728(2)
_cell_angle_gamma                92.840(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5577(5)
_cell_length_b                   18.1837(8)
_cell_length_c                   18.2006(8)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      31.21
_cell_measurement_theta_min      2.31
_cell_volume                     3782.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            153139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.579
_diffrn_reflns_theta_min         1.489
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.9125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       plate
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         24980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+3.0932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17609
_reflns_number_total             24980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc07741a2.cif
_cod_data_source_block           '[Co(NS3iPr)Cl])(PPh4)'
_cod_database_code               7118045
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-4
_shelx_res_checksum              34459
_shelx_hkl_checksum              87512