Solution and Solid-State Spin-Crossover Behavior in a Pseudotetrahedral d7 Ion
David M. Jenkins; Jonas C. Peters; Journal of the American Chemical Society 125 (2003) 11162–11163; doi:10.1021/ja036198f

data_4114154
_publ_section_title
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 Solution and Solid-State Spin-Crossover Behavior in a Pseudotetrahedral
 d7 Ion
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11162
_journal_page_last               11163
_journal_paper_doi               10.1021/ja036198f
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C72 H65 B Co O P3 Si'
_chemical_formula_weight         1136.98
_chemical_name_systematic
; 
 ? 
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_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     'Patterson method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.984(2)
_cell_angle_beta                 67.9620(10)
_cell_angle_gamma                89.536(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1013(14)
_cell_length_b                   14.4428(16)
_cell_length_c                   16.9894(19)
_cell_measurement_reflns_used    6856
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.30
_cell_volume                     2905.8(6)
_computing_cell_refinement       'Bruker SAINT v6.022'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT v6.022'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.748
_diffrn_measured_fraction_theta_max 0.748
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 7 \f settings'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11925
_diffrn_reflns_theta_full        22.63
_diffrn_reflns_theta_max         22.63
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.8528
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       Block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.486
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     712
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.486
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                4721
_reflns_number_total             5788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036198fsi20030711_043637_1.cif
_cod_data_source_block           dmj14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
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_cod_database_code               4114154