A synthetic strategy for switching the single ion anisotropy in tetrahedral Co(II) complexes
Shefali Vaidya; Apoorva Upadhyay; Saurabh Kumar Singh; Tulika Gupta; Subrata Tewary; Stuart K. Langley; James P. S. Walsh; Keith S. Murray; Gopalan Rajaraman; Maheswaran Shanmugam; Chem.Commun. 51 (2015) 3739–; doi:10.1039/C4cc08305A

data_7116573
_publ_section_title
;
 A synthetic strategy for switching the single ion anisotropy in
 tetrahedral Co(II) complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              3739
_journal_paper_doi               10.1039/C4cc08305A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C16 H14.5 Br2 Co N5.5 O'
_chemical_formula_weight         518.58
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                105.240(4)
_cell_angle_beta                 103.610(5)
_cell_angle_gamma                90.386(3)
_cell_formula_units_Z            4
_cell_length_a                   9.832(2)
_cell_length_b                   13.304(3)
_cell_length_c                   15.925(4)
_cell_measurement_reflns_used    3454
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      3.0
_cell_volume                     1948.1(8)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33380
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    4.998
_exptl_absorpt_correction_T_max  0.6094
_exptl_absorpt_correction_T_min  0.4200
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.428
_refine_diff_density_min         -3.123
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         10000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0726
_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^)+(0.1191P)^2^+9.4919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2127
_reflns_number_gt                8832
_reflns_number_total             10000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08305a2-1.cif
_cod_data_source_block           shelxs
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C16 H14.50 Br2 Co N5.50 O'
_cod_database_code               7116573