Synthesis and Anion Binding Properties of Multi-phosphonium Triarylboranes: Selective Sensing of Cyanide Ions in Buffered Water at pH 7
Song, Ki Cheol; Lee, Kang Mun; Nghia, Nguyen Van; Sung, Woo Young; Do, Youngkyu; Lee, Min Hyung; Organometallics 32 (2013) 817–; doi:10.1021/om3010542

data_4079915
_publ_section_title
;
 Synthesis and Anion Binding Properties of Multi-phosphonium
 Triarylboranes: Selective Sensing of Cyanide Ions in Buffered Water at pH
 7
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              817
_journal_paper_doi               10.1021/om3010542
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         C64H62B1O1P3
_chemical_formula_sum            'C64 H62 B O P3'
_chemical_formula_weight         950.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.696(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.109(6)
_cell_length_b                   21.811(9)
_cell_length_c                   19.624(8)
_cell_measurement_reflns_used    8332
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      1.40
_cell_volume                     6032(4)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25531
_diffrn_reflns_theta_full        23.04
_diffrn_reflns_theta_max         23.04
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         8332
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1942P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2326
_refine_ls_wR_factor_ref         0.2593
_reflns_number_gt                5566
_reflns_number_total             8332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3010542_si_002.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4079915