#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:19:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178688 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/99/4079916.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4079916
loop_
_publ_author_name
'Song, Ki Cheol'
'Lee, Kang Mun'
'Nghia, Nguyen Van'
'Sung, Woo Young'
'Do, Youngkyu'
'Lee, Min Hyung'
_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         C63H63BI3P3
_chemical_formula_sum            'C63 H63 B I3 P3'
_chemical_formula_weight         1304.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.08
_cell_angle_beta                 91.08
_cell_angle_gamma                91.08
_cell_formula_units_Z            2
_cell_length_a                   14.7733(4)
_cell_length_b                   14.7733(4)
_cell_length_c                   14.7733(4)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.37
_cell_volume                     3222.54(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18985
_diffrn_reflns_theta_full        30.28
_diffrn_reflns_theta_max         30.28
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.8226
_exptl_absorpt_correction_T_min  0.7451
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.790
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         6381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0829P)²+18.3811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2156
_reflns_number_gt                4822
_reflns_number_total             6381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3010542_si_002.cif
_cod_data_source_block           4I3
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' 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      R-3
_cod_database_code               4079916
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.71766(4) 0.23646(4) 0.22545(3) 0.0618(2) Uani 1 1 d .
P P 0.52019(8) 0.24256(9) 0.93474(8) 0.0278(3) Uani 1 1 d .
C2 C 0.4055(4) 0.2421(4) 1.1830(3) 0.0319(10) Uani 1 1 d .
C4 C 0.4401(3) 0.2429(3) 1.0243(3) 0.0288(9) Uani 1 1 d .
C3 C 0.4681(3) 0.2420(3) 1.1143(3) 0.0300(9) Uani 1 1 d .
H3 H 0.5296 0.2413 1.1288 0.036 Uiso 1 1 calc R
C5 C 0.3482(3) 0.2465(4) 1.0016(3) 0.0306(10) Uani 1 1 d .
H5 H 0.3302 0.2484 0.9411 0.037 Uiso 1 1 calc R
C7 C 0.4401(4) 0.2448(4) 1.2790(3) 0.0380(12) Uani 1 1 d .
H7A H 0.5051 0.2476 1.2796 0.057 Uiso 1 1 calc R
H7B H 0.4201 0.1912 1.3090 0.057 Uiso 1 1 calc R
H7C H 0.4174 0.2972 1.3097 0.057 Uiso 1 1 calc R
C6 C 0.2834(3) 0.2473(4) 1.0683(4) 0.0325(10) Uani 1 1 d .
C8 C 0.1846(4) 0.2501(5) 1.0393(4) 0.0441(14) Uani 1 1 d .
H8A H 0.1796 0.2444 0.9745 0.066 Uiso 1 1 calc R
H8B H 0.1596 0.3065 1.0587 0.066 Uiso 1 1 calc R
H8C H 0.1519 0.2010 1.0662 0.066 Uiso 1 1 calc R
C1 C 0.3113(4) 0.2428(4) 1.1613(3) 0.0311(10) Uani 1 1 d .
B1 B 0.2387(4) 0.2387(4) 1.2387(4) 0.0309(18) Uani 1 3 d S
C20 C 0.5016(3) 0.3417(3) 0.8698(3) 0.0300(9) Uani 1 1 d .
C9 C 0.5007(3) 0.1421(3) 0.8672(3) 0.0296(9) Uani 1 1 d .
C10 C 0.5453(4) 0.1325(4) 0.7855(4) 0.0391(12) Uani 1 1 d .
H10 H 0.5839 0.1780 0.7655 0.047 Uiso 1 1 calc R
C18 C 0.5127(6) 0.5051(4) 0.8636(6) 0.062(2) Uani 1 1 d .
H18 H 0.5328 0.5606 0.8879 0.074 Uiso 1 1 calc R
C21 C 0.6329(4) 0.2432(5) 0.9786(4) 0.0439(14) Uani 1 1 d .
H21A H 0.6434 0.1878 1.0097 0.066 Uiso 1 1 calc R
H21B H 0.6417 0.2936 1.0201 0.066 Uiso 1 1 calc R
H21C H 0.6745 0.2487 0.9298 0.066 Uiso 1 1 calc R
C17 C 0.4610(7) 0.5009(5) 0.7834(6) 0.067(2) Uani 1 1 d .
H17 H 0.4478 0.5541 0.7537 0.081 Uiso 1 1 calc R
C15 C 0.4501(5) 0.3392(4) 0.7914(4) 0.0417(13) Uani 1 1 d .
H15 H 0.4289 0.2840 0.7673 0.050 Uiso 1 1 calc R
C14 C 0.4448(6) 0.0739(4) 0.8965(4) 0.0531(18) Uani 1 1 d .
H14 H 0.4162 0.0803 0.9518 0.064 Uiso 1 1 calc R
C12 C 0.4747(5) -0.0161(4) 0.7646(4) 0.0488(15) Uani 1 1 d .
H12 H 0.4674 -0.0695 0.7308 0.059 Uiso 1 1 calc R
C11 C 0.5308(4) 0.0527(5) 0.7339(4) 0.0460(14) Uani 1 1 d .
H11 H 0.5591 0.0458 0.6786 0.055 Uiso 1 1 calc R
C19 C 0.5337(4) 0.4253(4) 0.9066(5) 0.0443(14) Uani 1 1 d .
H19 H 0.5688 0.4270 0.9595 0.053 Uiso 1 1 calc R
C16 C 0.4295(6) 0.4197(5) 0.7477(6) 0.0610(19) Uani 1 1 d .
H16 H 0.3946 0.4181 0.6946 0.073 Uiso 1 1 calc R
C13 C 0.4303(7) -0.0058(4) 0.8438(5) 0.067(2) Uani 1 1 d .
H13 H 0.3908 -0.0509 0.8631 0.080 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C21 P C9 109.1(3) . .
C21 P C20 110.2(3) . .
C9 P C20 111.0(2) . .
C21 P C4 111.0(3) . .
C9 P C4 108.2(2) . .
C20 P C4 107.4(2) . .
C3 C2 C1 119.9(5) . .
C3 C2 C7 118.2(5) . .
C1 C2 C7 121.9(5) . .
C3 C4 C5 120.3(4) . .
C3 C4 P 121.3(4) . .
C5 C4 P 118.4(4) . .
C4 C3 C2 120.7(5) . .
C6 C5 C4 120.8(5) . .
C5 C6 C1 119.5(5) . .
C5 C6 C8 118.2(5) . .
C1 C6 C8 122.3(5) . .
C2 C1 C6 118.8(4) . .
C2 C1 B1 120.6(5) . .
C6 C1 B1 120.6(5) . .
C1 B1 C1 120.001(6) . 3_546
C1 B1 C1 119.997(6) . 2_456
C1 B1 C1 119.999(6) 3_546 2_456
C15 C20 C19 120.1(5) . .
C15 C20 P 121.9(4) . .
C19 C20 P 117.6(5) . .
C14 C9 C10 120.2(5) . .
C14 C9 P 120.6(4) . .
C10 C9 P 119.2(4) . .
C9 C10 C11 118.7(6) . .
C19 C18 C17 119.1(6) . .
C16 C17 C18 121.2(7) . .
C20 C15 C16 120.0(6) . .
C9 C14 C13 120.7(6) . .
C13 C12 C11 120.4(6) . .
C12 C11 C10 120.6(6) . .
C18 C19 C20 119.8(7) . .
C17 C16 C15 119.7(8) . .
C12 C13 C14 119.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P C21 1.775(6) .
P C9 1.789(5) .
P C20 1.789(5) .
P C4 1.792(5) .
C2 C3 1.387(7) .
C2 C1 1.422(7) .
C2 C7 1.497(7) .
C4 C3 1.385(7) .
C4 C5 1.394(7) .
C5 C6 1.386(7) .
C6 C1 1.430(7) .
C6 C8 1.516(7) .
C1 B1 1.584(5) .
B1 C1 1.584(5) 3_546
B1 C1 1.584(5) 2_456
C20 C15 1.373(8) .
C20 C19 1.411(8) .
C9 C14 1.372(9) .
C9 C10 1.392(7) .
C10 C11 1.402(8) .
C18 C19 1.386(11) .
C18 C17 1.398(14) .
C17 C16 1.371(12) .
C15 C16 1.400(9) .
C14 C13 1.410(10) .
C12 C13 1.360(10) .
C12 C11 1.388(10) .
