Ligands effects on the magnetic anisotropy of tetrahedral cobalt complexes
Mohamed R. Saber; Kim R. Dunbar; Chem.Commun. 50 (2014) 12266–; doi:10.1039/C4cc05724D

data_7115752
_publ_section_title
;
 Ligands effects on the magnetic anisotropy of tetrahedral cobalt
 complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              12266
_journal_paper_doi               10.1039/C4cc05724D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C36 H30 Co I2 P2'
_chemical_formula_sum            'C36 H30 Co I2 P2'
_chemical_formula_weight         837.27
_chemical_name_common            Co(PPh3)2I2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.165(4)
_cell_length_b                   10.198(2)
_cell_length_c                   17.929(4)
_cell_measurement_temperature    110(2)
_cell_volume                     3243.7(14)
_computing_cell_refinement       'SAINT v7.60A (Bruker 2008)'
_computing_data_collection       'APEXII (Bruker 2008)'
_computing_data_reduction        'SAINT v7.60A, XPREP v2008/2 (Bruker 2008)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37469
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.555
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS Scale, SADABS (Bruker 2008)'
_exptl_crystal_colour            Reddish
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+2.1864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                6602
_reflns_number_total             7504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05724d2.cif
_cod_data_source_block           g:\frames\apex23\cop_2\work\cop
_cod_original_cell_volume        3243.7(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7115752