#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060265.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_4060265
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034274h
_journal_year                    2004
_chemical_formula_sum            'C14 H24 B6 P'
_chemical_formula_weight         288.16
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.199(2)
_cell_length_b                   16.768(3)
_cell_length_c                   19.803(3)
_cell_measurement_temperature    143(2)
_cell_volume                     3386.6(9)
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'φ and ω rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23173
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_obs          0.0606
_refine_ls_shift/esd_max         0.015
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0744P)²+1.9312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1519
_refine_ls_wR_factor_obs         0.1462
_reflns_number_observed          6526
_reflns_number_total             7503
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+1.9312P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+1.9312P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4060265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
P9 P 0.19935(7) 0.79211(4) 0.32673(4) 0.0316(2) Uani 1 d . .
B1 B -0.0491(4) 0.6478(2) 0.4189(2) 0.0391(8) Uani 1 d . .
B2 B 0.0861(4) 0.7082(2) 0.4482(2) 0.0413(8) Uani 1 d . .
B3 B -0.0755(4) 0.7506(3) 0.4502(2) 0.0467(9) Uani 1 d . .
B4 B -0.1693(4) 0.7094(3) 0.3701(2) 0.0468(9) Uani 1 d . .
B5 B -0.0642(4) 0.6350(2) 0.3327(2) 0.0421(8) Uani 1 d . .
B6 B 0.0991(4) 0.6381(2) 0.3680(2) 0.0368(7) Uani 1 d . .
C7 C 0.1865(3) 0.7158(2) 0.3857(2) 0.0368(6) Uani 1 d . .
C8 C -0.1338(4) 0.7984(2) 0.3868(2) 0.0494(8) Uani 1 d . .
C10 C 0.3385(3) 0.7713(2) 0.2753(2) 0.0331(6) Uani 1 d . .
C11 C 0.3236(3) 0.7286(2) 0.2159(2) 0.0429(8) Uani 1 d . .
H11 H 0.2403(3) 0.7143(2) 0.2012(2) 0.057 Uiso 1 calc R .
C12 C 0.4316(4) 0.7073(2) 0.1789(2) 0.0581(9) Uani 1 d . .
H12 H 0.4210(4) 0.6783(2) 0.1392(2) 0.077 Uiso 1 calc R .
C13 C 0.5553(4) 0.7283(2) 0.1998(2) 0.0556(10) Uani 1 d . .
H13 H 0.6279(4) 0.7132(2) 0.1744(2) 0.074 Uiso 1 calc R .
C14 C 0.5721(3) 0.7715(3) 0.2579(2) 0.0564(10) Uani 1 d . .
H14 H 0.6559(3) 0.7866(3) 0.2714(2) 0.075 Uiso 1 calc R .
C15 C 0.4647(3) 0.7927(2) 0.2967(2) 0.0471(8) Uani 1 d . .
H15 H 0.4762(3) 0.8210(2) 0.3366(2) 0.063 Uiso 1 calc R .
C16 C 0.2079(3) 0.8923(2) 0.35923(14) 0.0309(6) Uani 1 d . .
C17 C 0.1970(4) 0.9564(2) 0.3145(2) 0.0468(8) Uani 1 d . .
H17 H 0.1886(4) 0.9477(2) 0.2683(2) 0.062 Uiso 1 calc R .
C18 C 0.1990(4) 1.0331(2) 0.3403(2) 0.0590(10) Uani 1 d . .
H18 H 0.1920(4) 1.0766(2) 0.3114(2) 0.079 Uiso 1 calc R .
C19 C 0.2116(4) 1.0452(2) 0.4092(2) 0.0506(9) Uani 1 d . .
H19 H 0.2102(4) 1.0967(2) 0.4264(2) 0.067 Uiso 1 calc R .
C20 C 0.2261(3) 0.9817(2) 0.4520(2) 0.0473(8) Uani 1 d . .
H20 H 0.2378(3) 0.9907(2) 0.4979(2) 0.063 Uiso 1 calc R .
C21 C 0.2234(3) 0.9050(2) 0.4278(2) 0.0399(7) Uani 1 d . .
H21 H 0.2320(3) 0.8621(2) 0.4572(2) 0.053 Uiso 1 calc R .
P9' P 0.20613(8) 0.43999(5) 0.48828(4) 0.0342(2) Uani 1 d . .
B1' B -0.0259(4) 0.2822(2) 0.4031(2) 0.0436(9) Uani 1 d . .
B2' B 0.1494(4) 0.2852(2) 0.4178(2) 0.0484(9) Uani 1 d . .
B3' B 0.0859(4) 0.3185(2) 0.3371(2) 0.0369(7) Uani 1 d . .
B4' B -0.0809(4) 0.3741(2) 0.3579(2) 0.0376(7) Uani 1 d . .
B5' B -0.1188(4) 0.3519(3) 0.4448(2) 0.0474(10) Uani 1 d . .
B6' B 0.0195(5) 0.3106(3) 0.4892(2) 0.0500(10) Uani 1 d . .
C7' C 0.1704(3) 0.3390(2) 0.4842(2) 0.0426(8) Uani 1 d . .
C8' C 0.0449(4) 0.4091(2) 0.3256(2) 0.0435(7) Uani 1 d . .
C10' C 0.2106(3) 0.4709(2) 0.57479(14) 0.0344(6) Uani 1 d . .
C11' C 0.0958(3) 0.4986(2) 0.6057(2) 0.0456(8) Uani 1 d . .
H11' H 0.0206(3) 0.5074(2) 0.5802(2) 0.061 Uiso 1 calc R .
C12' C 0.0952(4) 0.5126(2) 0.6745(2) 0.0549(9) Uani 1 d . .
H12' H 0.0189(4) 0.5305(2) 0.6953(2) 0.073 Uiso 1 calc R .
C13' C 0.2063(4) 0.5002(2) 0.7125(2) 0.0520(8) Uani 1 d . .
H13' H 0.2048(4) 0.5097(2) 0.7588(2) 0.069 Uiso 1 calc R .
C14' C 0.3203(4) 0.4736(2) 0.6818(2) 0.0474(8) Uani 1 d . .
H14' H 0.3953(4) 0.4658(2) 0.7077(2) 0.063 Uiso 1 calc R .
C15' C 0.3236(3) 0.4584(2) 0.6129(2) 0.0384(7) Uani 1 d . .
H15' H 0.4000(3) 0.4402(2) 0.5925(2) 0.051 Uiso 1 calc R .
C16' C 0.3544(3) 0.4700(2) 0.4465(2) 0.0353(6) Uani 1 d . .
C17' C 0.3920(3) 0.5501(2) 0.4485(2) 0.0408(7) Uani 1 d . .
H17' H 0.3436(3) 0.5865(2) 0.4737(2) 0.054 Uiso 1 calc R .
C18' C 0.5012(4) 0.5752(2) 0.4131(2) 0.0528(9) Uani 1 d . .
H18' H 0.5262(4) 0.6285(2) 0.4142(2) 0.070 Uiso 1 calc R .
C19' C 0.5729(4) 0.5210(3) 0.3761(2) 0.0557(9) Uani 1 d . .
H19' H 0.6448(4) 0.5383(3) 0.3512(2) 0.074 Uiso 1 calc R .
C20' C 0.5391(4) 0.4415(3) 0.3757(2) 0.0579(10) Uani 1 d . .
H20' H 0.5901(4) 0.4052(3) 0.3518(2) 0.077 Uiso 1 calc R .
C21' C 0.4290(3) 0.4153(2) 0.4107(2) 0.0479(8) Uani 1 d . .
H21' H 0.4056(3) 0.3616(2) 0.4100(2) 0.064 Uiso 1 calc R .
H1 H -0.0813(33) 0.5982(20) 0.4523(17) 0.040(9) Uiso 1 d . .
H2 H 0.1146(36) 0.6826(21) 0.4924(19) 0.048(10) Uiso 1 d . .
H3 H -0.1353(39) 0.7499(24) 0.5005(21) 0.059(11) Uiso 1 d . .
H4 H -0.2733(39) 0.6911(22) 0.3745(19) 0.055(11) Uiso 1 d . .
H5 H -0.0978(45) 0.5697(28) 0.3148(23) 0.076(13) Uiso 1 d . .
H6 H 0.1488(37) 0.5776(23) 0.3667(19) 0.055(11) Uiso 1 d . .
H7 H 0.2924(45) 0.7054(26) 0.3895(21) 0.073(13) Uiso 1 d . .
H8A H -0.0641(33) 0.8145(18) 0.3585(16) 0.031(8) Uiso 1 d . .
H8B H -0.2115(50) 0.8314(28) 0.3900(23) 0.077(14) Uiso 1 d . .
H9 H 0.0862(33) 0.7849(21) 0.2876(17) 0.042(9) Uiso 1 d . .
H23 H 0.0350(45) 0.7737(28) 0.4648(22) 0.074(13) Uiso 1 d . .
H45 H -0.1265(38) 0.6913(24) 0.3054(18) 0.055(11) Uiso 1 d . .
H56 H 0.0318(40) 0.6506(24) 0.3063(19) 0.057(11) Uiso 1 d . .
H1' H -0.0694(50) 0.2270(31) 0.3896(26) 0.093(16) Uiso 1 d . .
H2' H 0.1971(44) 0.2265(26) 0.4193(21) 0.069(12) Uiso 1 d . .
H3' H 0.0883(39) 0.2754(24) 0.2960(19) 0.057(11) Uiso 1 d . .
H4' H -0.1729(38) 0.3617(24) 0.3237(19) 0.058(11) Uiso 1 d . .
H5' H -0.2159(43) 0.3316(25) 0.4610(20) 0.063(12) Uiso 1 d . .
H6' H 0.0015(42) 0.2627(25) 0.5295(20) 0.066(12) Uiso 1 d . .
H7' H 0.2342(39) 0.3135(24) 0.5194(21) 0.059(11) Uiso 1 d . .
H8A' H 0.0426(35) 0.4257(21) 0.2730(19) 0.047(10) Uiso 1 d . .
H8B' H 0.0853(31) 0.4344(20) 0.3584(17) 0.030(8) Uiso 1 d . .
H9' H 0.1029(36) 0.4711(22) 0.4510(18) 0.048(10) Uiso 1 d . .
H23' H 0.1978(34) 0.3204(18) 0.3657(16) 0.037(8) Uiso 1 d . .
H45' H -0.1110(28) 0.4174(17) 0.4174(15) 0.025(7) Uiso 1 d . .
H56' H -0.0612(38) 0.3730(24) 0.4951(20) 0.057(11) Uiso 1 d . .
