Sandwich compounds of cyanotrispyrazolylborates: complexation-induced ligand isomerization.
Zhao, Ningfeng; Van Stipdonk, Michael J.; Bauer, Cary; Campana, Charles; Eichhorn, David M.; Inorganic chemistry 46 (2007) 8662–8667; doi:10.1021/ic700628b

data_4339509
_publ_section_title
;
 Sandwich compounds of cyanotrispyrazolylborates: complexation-induced
 ligand isomerization.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8662
_journal_page_last               8667
_journal_paper_doi               10.1021/ic700628b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C30 H19 B1 N9 Tl1'
_chemical_formula_sum            'C30 H19 B N9 Tl'
_chemical_formula_weight         720.75
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_audit_creation_date             2005-04-26T12:42:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.077
_cell_length_b                   15.077
_cell_length_c                   8.056
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1585.915
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1.005
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6445
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.124
_exptl_absorpt_correction_T_max  0.3585
_exptl_absorpt_correction_T_min  0.2758
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips, Matthews (1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
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_refine_diff_density_max         1.731
_refine_diff_density_min         -1.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                1457
_reflns_number_total             2083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700628b-file003.cif
_cod_data_source_block           pz0035a
_cod_original_cell_volume        1587.5
_cod_original_formula_sum        'C30 H19 B1 N9 Tl1'
_cod_database_code               4339509