#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178491 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060264.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_4060264
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034274h
_journal_year                    2004
_chemical_formula_sum            'C15 H25 B6 P'
_chemical_formula_weight         301.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.00
_cell_angle_beta                 93.687(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9973(3)
_cell_length_b                   10.9389(2)
_cell_length_c                   18.3373(6)
_cell_measurement_temperature    180(2)
_cell_volume                     1801.03(9)
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       'image plate area detector'
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc'
_diffrn_measurement_method       'φ oscillations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13529
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.194
_refine_ls_goodness_of_fit_obs   1.222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_restrained_S_obs      1.222
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_obs          0.0646
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0301P)²+1.9279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1303
_refine_ls_wR_factor_obs         0.1264
_reflns_number_observed          2945
_reflns_number_total             3250
_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^)+(0.0301P)^2^+1.9279P] 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^)+(0.0301P)^2^+1.9279P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.59246(7) 0.66261(6) 0.10948(4) 0.0258(2) Uani 1 d . .
B1 B 0.6696(3) 0.4212(3) 0.2686(2) 0.0276(6) Uani 1 d . .
B2 B 0.6687(3) 0.4080(3) 0.1703(2) 0.0289(6) Uani 1 d . .
B3 B 0.8445(3) 0.4351(3) 0.2229(2) 0.0295(7) Uani 1 d . .
B4 B 0.8010(3) 0.5436(3) 0.3040(2) 0.0321(7) Uani 1 d . .
B5 B 0.6003(4) 0.5532(3) 0.3033(2) 0.0318(7) Uani 1 d . .
B6 B 0.5094(3) 0.4925(3) 0.2201(2) 0.0307(7) Uani 1 d . .
C7 C 0.5570(3) 0.5138(3) 0.13738(14) 0.0296(6) Uani 1 d . .
C8 C 0.9054(3) 0.5687(2) 0.2407(2) 0.0318(6) Uani 1 d . .
C8A C 1.0705(3) 0.5886(3) 0.2613(2) 0.0457(8) Uani 1 d . .
H8A H 1.0858(5) 0.6706(7) 0.2789(11) 0.068 Uiso 1 calc R .
H8A' H 1.1265(4) 0.5760(19) 0.2191(3) 0.068 Uiso 1 calc R .
H8A" H 1.1031(6) 0.5318(14) 0.2989(9) 0.068 Uiso 1 calc R .
C10 C 0.4181(3) 0.7376(2) 0.08630(14) 0.0268(6) Uani 1 d . .
C11 C 0.3293(3) 0.7711(3) 0.14229(15) 0.0374(7) Uani 1 d . .
H11 H 0.3645(3) 0.7611(3) 0.19072(15) 0.050 Uiso 1 calc R .
C12 C 0.1884(3) 0.8193(3) 0.1263(2) 0.0447(8) Uani 1 d . .
H12 H 0.1292(3) 0.8411(3) 0.1639(2) 0.059 Uiso 1 calc R .
C13 C 0.1363(3) 0.8347(3) 0.0549(2) 0.0448(8) Uani 1 d . .
H13 H 0.0420(3) 0.8674(3) 0.0442(2) 0.060 Uiso 1 calc R .
C14 C 0.2233(3) 0.8019(3) -0.0012(2) 0.0462(8) Uani 1 d . .
H14 H 0.1874(3) 0.8122(3) -0.0495(2) 0.062 Uiso 1 calc R .
C15 C 0.3641(3) 0.7535(3) 0.01443(15) 0.0376(7) Uani 1 d . .
H15 H 0.4227(3) 0.7317(3) -0.02347(15) 0.050 Uiso 1 calc R .
C16 C 0.7046(3) 0.6743(3) 0.03227(14) 0.0303(6) Uani 1 d . .
C17 C 0.7650(3) 0.5700(3) 0.0027(2) 0.0383(7) Uani 1 d . .
H17 H 0.7532(3) 0.4943(3) 0.0247(2) 0.051 Uiso 1 calc R .
C18 C 0.8432(3) 0.5794(3) -0.0600(2) 0.0493(8) Uani 1 d . .
H18 H 0.8844(3) 0.5100(3) -0.0799(2) 0.066 Uiso 1 calc R .
C19 C 0.8598(3) 0.6912(4) -0.0927(2) 0.0536(9) Uani 1 d . .
H19 H 0.9108(3) 0.6969(4) -0.1351(2) 0.071 Uiso 1 calc R .
C20 C 0.8015(4) 0.7947(3) -0.0631(2) 0.0517(9) Uani 1 d . .
H20 H 0.8138(4) 0.8700(3) -0.0855(2) 0.069 Uiso 1 calc R .
C21 C 0.7249(3) 0.7877(3) -0.0004(2) 0.0411(7) Uani 1 d . .
H21 H 0.6870(3) 0.8582(3) 0.0199(2) 0.055 Uiso 1 calc R .
H1 H 0.6506(28) 0.3406(25) 0.3004(14) 0.030(7) Uiso 1 d . .
H2 H 0.6392(29) 0.3115(24) 0.1527(14) 0.031(7) Uiso 1 d . .
H3 H 0.9113(29) 0.3524(24) 0.2359(14) 0.030(7) Uiso 1 d . .
H4 H 0.8523(31) 0.5271(25) 0.3594(16) 0.037(8) Uiso 1 d . .
H5 H 0.5393(30) 0.5445(25) 0.3568(15) 0.038(8) Uiso 1 d . .
H6 H 0.3999(29) 0.4519(23) 0.2256(13) 0.027(7) Uiso 1 d . .
H7 H 0.4859(30) 0.4848(25) 0.1023(15) 0.031(7) Uiso 1 d . .
H8 H 0.8685(31) 0.6291(26) 0.2019(15) 0.036(8) Uiso 1 d . .
H9 H 0.6551(27) 0.7280(22) 0.1637(13) 0.022(6) Uiso 1 d . .
H23 H 0.8057(32) 0.4282(26) 0.1560(16) 0.041(8) Uiso 1 d . .
H45 H 0.6892(35) 0.6303(29) 0.3083(16) 0.051(9) Uiso 1 d . .
H56 H 0.5207(32) 0.6019(27) 0.2547(15) 0.043(8) Uiso 1 d . .
