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_4129234
_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            'C75 H68 B Co P3 S Si'
_chemical_formula_weight         1192.09
_chemical_name_common            '[PhBP3]CoSSiPh3'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 81.4350(10)
_cell_angle_gamma                73.0240(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0416(8)
_cell_length_b                   12.8426(9)
_cell_length_c                   22.3975(15)
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_cell_measurement_temperature    96
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.16
_cell_volume                     3003.7(4)
_computing_cell_refinement       'SMART v5.054'
_computing_data_collection       'SMART and SAINT'
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_computing_molecular_graphics    'Diamond v2.1'
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_diffrn_ambient_temperature      96
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_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  0.0868
_diffrn_reflns_av_sigmaI/netI    0.1095
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_l_min       -29
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_exptl_absorpt_coefficient_mu    0.466
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rough block'
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_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
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_refine_ls_number_reflns         13979
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.031
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_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          0.0777
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                8221
_reflns_number_total             13979
_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           dmj26
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