Synthetic and Structural Study of the Coordination Chemistry of a peri-Backbone-Supported Phosphino-Phosphonium Salt.
Ray, Matthew J.; Bühl, Michael; Taylor, Laurence J.; Athukorala Arachchige, Kasun S.; Slawin, Alexandra M. Z.; Kilian, Petr; Inorganic chemistry 53 (2014) 8538–8547; doi:10.1021/ic501142v

data_4340546
_publ_section_title
;
 Synthetic and Structural Study of the Coordination Chemistry of a
 peri-Backbone-Supported Phosphino-Phosphonium Salt.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8538
_journal_page_last               8547
_journal_paper_doi               10.1021/ic501142v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C26 H37 B2 N P2'
_chemical_formula_sum            'C26 H37 B2 N P2'
_chemical_formula_weight         447.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.411(6)
_cell_angle_beta                 99.081(7)
_cell_angle_gamma                110.846(8)
_cell_formula_units_Z            2
_cell_length_a                   9.6554(11)
_cell_length_b                   10.9846(13)
_cell_length_c                   13.1649(15)
_cell_measurement_reflns_used    5413
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      3.00
_cell_volume                     1283.6(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.353
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8439
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0814P)^2^+0.3096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1979
_reflns_number_gt                3250
_reflns_number_total             4566
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic501142v_si_001.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4340542--4340546.cif.'
_cod_database_code               4340546