Bis(phosphino)borates: A New Family of Monoanionic Chelating Phosphine Ligands
J. Christopher Thomas; Jonas C. Peters; Inorganic Chemistry 42 (2003) 5055–5073; doi:10.1021/ic034150x

data_4314039
_publ_section_title
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 Bis(phosphino)borates: A New Family of Monoanionic Chelating Phosphine
 Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5055
_journal_page_last               5073
_journal_paper_doi               10.1021/ic034150x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C34 H58 B P2 Tl'
_chemical_formula_weight         743.92
_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     patt
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.2880(10)
_cell_angle_beta                 81.3910(10)
_cell_angle_gamma                72.0640(10)
_cell_formula_units_Z            4
_cell_length_a                   11.7142(9)
_cell_length_b                   16.4401(13)
_cell_length_c                   19.1967(15)
_cell_measurement_reflns_used    19849
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      23.504
_cell_measurement_theta_min      2.432
_cell_volume                     3467.8(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker P4'
_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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52882
_diffrn_reflns_theta_full        28.56
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.770
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular pyramid'
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.317
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         16102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                12075
_reflns_number_total             16102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034150xsi20030212_062841_3.cif
_cod_data_source_block           jct33
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4314039