Spin-state tuning at pseudotetrahedral d(7) ions: examining the structural and magnetic phenomena of four-coordinate [BP3]CoII-X systems.
Jenkins, David M.; Peters, Jonas C.; Journal of the American Chemical Society 127 (2005) 7148–7165; doi:10.1021/ja045310m

data_4129233
_publ_section_title
;
 Spin-state tuning at pseudotetrahedral d(7) ions: examining the
 structural and magnetic phenomena of four-coordinate [BP3]CoII-X systems.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7148
_journal_page_last               7165
_journal_paper_doi               10.1021/ja045310m
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C69 H76 B Co P3 S'
_chemical_formula_weight         1100.01
_chemical_name_common            '[PhBP3]CoS(2,4,6-tBu-Ph)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                99.1450(10)
_cell_angle_beta                 106.5870(10)
_cell_angle_gamma                107.0290(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8333(10)
_cell_length_b                   13.9539(10)
_cell_length_c                   17.5922(13)
_cell_measurement_reflns_used    5547
_cell_measurement_temperature    96
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      2.26
_cell_volume                     3000.8(4)
_computing_cell_refinement       'SMART v5.054'
_computing_data_collection       'SMART and SAINT'
_computing_data_reduction        'SAINT v6.22'
_computing_molecular_graphics    'Diamond v2.1'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      96
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_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  0.1354
_diffrn_reflns_av_sigmaI/netI    0.1677
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63510
_diffrn_reflns_theta_full        28.59
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.441
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.607
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.576
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         14141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.576
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     1/\s^2^(Fo^2^)
_refine_ls_weighting_scheme      \s
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                6625
_reflns_number_total             14141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045310msi20050202_055548.cif
_cod_data_source_block           dmj31
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4129233