#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:41:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179984 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/78/7027837.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027837
loop_
_publ_author_name
'Clegg, William'
'Johann, Thorsten R. F.'
'Marder, Todd B.'
'Norman, Nicholas C.'
'Orpen, A. Guy'
'Peakman, Torren M.'
'Quayle, Michael J.'
'Rice, Craig R.'
'Scott, Andrew J.'
_publ_section_title
;
 Platinum-catalysed 1,4-diboration of 1,3-dienes
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1431
_journal_paper_doi               10.1039/a800108a
_journal_year                    1998
_chemical_formula_structural     '(B O2 C2 H2 Ph2) 2'
_chemical_formula_sum            'C28 H24 B2 O4'
_chemical_formula_weight         446.09
_chemical_name_systematic
; 
 bis(1,2-diphenylethane-1,2-diol)diboron 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.731(2)
_cell_length_b                   12.731(2)
_cell_length_c                   14.653(4)
_cell_measurement_reflns_used    174
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      9
_cell_volume                     2374.9(8)
_computing_cell_refinement       'XSCANS (Siemens, 1995c)'
_computing_data_collection       'XSCANS (Siemens, 1995c)'
_computing_data_reduction        'XSCANS (Siemens, 1995c)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995a)'
_computing_publication_material  'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995a)'
_computing_structure_solution    'SHELXTL (Siemens, 1995a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       ω--2θ
_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  0.1253
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3020
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.107
_refine_diff_density_min         -0.114
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(163)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_obs          0.0384
_refine_ls_shift/esd_max         -0.049
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0371P)²+0.2845P] where P=(Max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0974
_refine_ls_wR_factor_obs         0.0888
_reflns_number_observed          1769
_reflns_number_total             2083
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a800108sup1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.2845P] where
P=(Max(Fo^2^,0)+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^)+(0.0371P)^2^+0.2845P] where
P=(Max(Fo^2^,0)+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2374.8(7)
_cod_original_sg_symbol_H-M      'P 4~1~ 2~1~ 2'
_cod_database_code               7027837
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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
B1 B 0.0297(2) 0.0297(2) 0.0000 0.0550(8) Uani 1 d S
B2 B 0.1241(2) 0.1241(2) 0.0000 0.0575(8) Uani 1 d S
O1 O 0.05116(10) -0.07484(11) 0.00192(10) 0.0618(4) Uani 1 d .
O2 O 0.11099(11) 0.22000(11) 0.03940(9) 0.0599(4) Uani 1 d .
C11 C -0.04604(15) -0.13290(15) -0.00198(13) 0.0516(4) Uani 1 d .
H11A H -0.05173(15) -0.17795(15) 0.05202(13) 0.062 Uiso 1 calc R
C12 C -0.05156(14) -0.19954(14) -0.08645(12) 0.0483(4) Uani 1 d .
C13 C 0.0040(2) -0.1755(2) -0.16444(14) 0.0626(5) Uani 1 d .
H13A H 0.0497(2) -0.1185(2) -0.16434(14) 0.075 Uiso 1 calc R
C14 C -0.0072(2) -0.2344(2) -0.24214(15) 0.0693(6) Uani 1 d .
H14A H 0.0312(2) -0.2171(2) -0.29401(15) 0.083 Uiso 1 calc R
C15 C -0.0741(2) -0.3181(2) -0.24420(15) 0.0648(6) Uani 1 d .
H15A H -0.0817(2) -0.3576(2) -0.29719(15) 0.078 Uiso 1 calc R
C16 C -0.1297(2) -0.3432(2) -0.1677(2) 0.0701(6) Uani 1 d .
H16A H -0.1757(2) -0.4000(2) -0.1686(2) 0.084 Uiso 1 calc R
C17 C -0.1182(2) -0.2848(2) -0.08876(14) 0.0640(6) Uani 1 d .
H17A H -0.1558(2) -0.3033(2) -0.03675(14) 0.077 Uiso 1 calc R
C21 C 0.21121(15) 0.27397(15) 0.03609(13) 0.0516(4) Uani 1 d .
H21A H 0.24607(15) 0.26704(15) 0.09541(13) 0.062 Uiso 1 calc R
C22 C 0.19906(15) 0.3884(2) 0.01391(13) 0.0521(4) Uani 1 d .
C23 C 0.1208(2) 0.4240(2) -0.0424(2) 0.0724(6) Uani 1 d .
H23A H 0.0710(2) 0.3772(2) -0.0649(2) 0.087 Uiso 1 calc R
C24 C 0.1151(2) 0.5294(2) -0.0661(2) 0.0912(8) Uani 1 d .
H24A H 0.0617(2) 0.5526(2) -0.1044(2) 0.109 Uiso 1 calc R
C25 C 0.1869(3) 0.5988(2) -0.0340(2) 0.0884(8) Uani 1 d .
H25A H 0.1824(3) 0.6695(2) -0.0496(2) 0.106 Uiso 1 calc R
C26 C 0.2659(2) 0.5640(2) 0.0213(2) 0.0874(8) Uani 1 d .
H26A H 0.3161(2) 0.6111(2) 0.0423(2) 0.105 Uiso 1 calc R
C27 C 0.2720(2) 0.4597(2) 0.0464(2) 0.0686(6) Uani 1 d .
H27A H 0.3253(2) 0.4373(2) 0.0852(2) 0.082 Uiso 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'
O O 0.0106 0.0060 '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
O1 B1 O1 113.3(3) 7 .
O1 B1 B2 123.37(13) 7 .
O1 B1 B2 123.37(13) . .
O2 B2 O2 113.6(3) . 7
O2 B2 B1 123.21(13) . .
O2 B2 B1 123.21(13) 7 .
B1 O1 C11 109.2(2) . .
B2 O2 C21 107.6(2) . .
O1 C11 C12 111.23(15) . .
O1 C11 C11 104.04(9) . 7
C12 C11 C11 113.4(2) . 7
C13 C12 C17 118.1(2) . .
C13 C12 C11 122.3(2) . .
C17 C12 C11 119.6(2) . .
C14 C13 C12 120.9(2) . .
C15 C14 C13 120.7(2) . .
C14 C15 C16 119.3(2) . .
C15 C16 C17 120.4(2) . .
C12 C17 C16 120.6(2) . .
O2 C21 C22 112.1(2) . .
O2 C21 C21 103.45(9) . 7
C22 C21 C21 114.0(2) . 7
C23 C22 C27 118.6(2) . .
C23 C22 C21 121.7(2) . .
C27 C22 C21 119.5(2) . .
C22 C23 C24 120.5(2) . .
C25 C24 C23 120.6(3) . .
C24 C25 C26 119.4(3) . .
C25 C26 C27 120.8(2) . .
C26 C27 C22 120.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O1 1.359(2) 7
B1 O1 1.359(2) .
B1 B2 1.700(5) .
B2 O2 1.361(2) .
B2 O2 1.361(2) 7
O1 C11 1.443(2) .
O2 C21 1.450(2) .
C11 C12 1.502(3) .
C11 C11 1.565(4) 7
C12 C13 1.378(3) .
C12 C17 1.379(3) .
C13 C14 1.371(3) .
C14 C15 1.364(3) .
C15 C16 1.364(3) .
C16 C17 1.382(3) .
C21 C22 1.501(3) .
C21 C21 1.547(4) 7
C22 C23 1.371(3) .
C22 C27 1.382(3) .
C23 C24 1.388(3) .
C24 C25 1.355(4) .
C25 C26 1.366(4) .
C26 C27 1.380(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 C21 C21 O2 -20.3(3) . 7 7
O1 C11 C11 O1 5.7(3) . 7 7
O1 B1 B2 O2 31.89(10) . . 7
O1 B1 B2 O2 31.89(10) 7 . .
O1 B1 B2 O2 -148.11(10) . . .
O1 B1 B2 O2 -148.11(10) 7 . 7
