#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005462.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2005462
loop_
_publ_author_name
'Evans, W. J.'
'Shreeve, J. L.'
'Ziller, J. W.'
_publ_section_title
;
 Triphenyl(tetrahydrofuranyl)boron
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2571
_journal_page_last               2573
_journal_paper_doi               10.1107/S0108270196006683
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C22 H23 B O'
_chemical_formula_weight         314.2
_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_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 104.725(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0882(8)
_cell_length_b                   12.7583(14)
_cell_length_c                   15.5461(13)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    163
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      10
_cell_volume                     1743.4(3)
_computing_structure_refinement
;
Siemens SHELXTL (MicroVAX & PC Versions) (1990)
;
_computing_structure_solution
;
Siemens SHELXTL (MicroVAX & PC Versions) (1990)
;
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0109
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3461
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       '\c = 0.0010(4)'
_refine_ls_extinction_method     'F^*^ = F[1 + 0.002\cF²/sin(2θ)]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     310
_refine_ls_number_reflns         2228
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0010F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          2228
_reflns_number_total             2749
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            bk1195.cif
_cod_data_source_block           bk1195a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0010F^2^]' 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^(F)+0.0010F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005462
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
B(1) .8742(4) .3085(3) .1958(2) .211(11)
O(1) .8768(2) .2520(2) .29229(12) .228(7)
C(1) 1.0511(3) .3352(2) .20086(18) .0214(9)
C(2) 1.1156(4) .3185(2) .1297(2) .254(10)
C(3) 1.2636(4) .3498(3) .1325(2) .320(12)
C(4) 1.3519(4) .3996(3) .2066(2) .337(12)
C(5) 1.2903(4) .4184(3) .2781(2) .320(11)
C(6) 1.1426(3) .3871(2) .2745(2) .271(11)
C(7) .7830(3) .4173(2) .19778(18) .220(9)
C(8) .7181(3) .4717(2) .1186(2) .255(10)
C(9) .6472(4) .5682(3) .1172(2) .311(11)
C(10) .6413(3) .6162(3) .1967(2) .314(12)
C(11) .7060(4) .5658(3) .2761(2) .300(11)
C(12) .7748(3) .4687(2) .2763(2) .266(10)
C(13) .7919(3) .2246(2) .12080(19) .220(9)
C(14) .8699(4) .1391(2) .0964(2) .254(10)
C(15) .8004(4) .0682(3) .0306(2) .292(11)
C(16) .6484(4) .0803(3) -.0137(2) .302(11)
C(17) .5660(4) .1612(3) .0106(2) .302(11)
C(18) .6362(4) .2310(3) .0767(2) .277(11)
C(19) .9969(4) .1760(3) .3333(3) .412(14)
C(20) .9292(4) .1060(3) .3905(2) .287(11)
C(21) .7816(4) .1597(3) .3957(2) .283(11)
C(22) .7318(3) .2142(3) .3071(2) .249(10)
H(2A) 1.061(3) .285(2) .075(2) .022(8)
H(3A) 1.308(4) .341(2) .077(2) .038(9)
H(4A) 1.453(4) .424(2) .210(2) .036(9)
H(5A) 1.349(3) .456(2) .3315(19) .025(8)
H(6A) 1.103(4) .407(2) .327(2) .030(8)
H(8A) .724(3) .440(2) .0638(19) .022(8)
H(9A) .608(4) .605(3) .063(2) .038(9)
H(10A) .593(4) .685(3) .1974(19) .033(9)
H(11A) .700(4) .596(3) .331(2) .035(9)
H(12A) .821(4) .434(2) .3330(19) .022(8)
H(14A) .976(4) .129(2) .129(2) .036(9)
H(15A) .862(4) .0110(3) .016(2) .042(10)
H(16A) .603(3) .032(2) -.056(2) .027(8)
H(17A) .462(4) .173(2) -.017(2) .034(9)
H(18A) .576(4) .287(2) .0907(19) .027(8)
H(19A) 1.082(5) .223(3) .370(3) .065(13)
H(19B) 1.0178(5) .134(3) .288(3) .069(14)
H(20A) .999(4) .094(3) .448(3) .055(11)
H(20B) .910(4) .039(3) .360(2) .050(11)
H(21A) .795(3) .209(2) .443(2) .026(8)
H(21B) .705(4) .110(26) .403(2) .040(9)
H(22A) .686(3) .165(2) .2588(18) .013(7)
H(22B) .673(3) .279(24) .3092(18) .025(8)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) B(1) C(1) 105.1(2) yes
O(1) B(1) C(7) 104.2(2) yes
C(1) B(1) C(7) 109.0(2) yes
O(1) B(1) C(13) 105.1(2) yes
C(1) B(1) C(13) 116.3(3) yes
C(7) B(1) C(13) 115.8(2) yes
B(1) O(1) C(19) 121.0(3) no
C(19) O(1) C(22) 108.0(2) no
B(1) C(1) C(6) 120.9(3) no
C(1) C(2) C(3) 121.9(3) no
C(3) C(4) C(5) 118.7(3) no
C(1) C(6) C(5) 122.5(3) no
B(1) C(7) C(12) 123.9(2) no
C(7) C(8) C(9) 122.8(3) no
C(9) C(10) C(11) 119.0(3) no
C(7) C(12) C(11) 122.6(3) no
B(1) C(13) C(18) 122.4(3) no
C(13) C(14) C(15) 122.5(3) no
C(15) C(16) C(17) 119.2(3) no
C(13) C(18) C(17) 122.7(3) no
C(19) C(20) C(21) 105.2(3) no
O(1) C(22) C(21) 102.8(2) no
B(1) O(1) C(22) 118.4(2) no
B(1) C(1) C(2) 122.6(2) no
C(2) C(1) C(6) 116.1(3) no
C(2) C(3) C(4) 120.7(3) no
C(4) C(5) C(6) 120.1(3) no
B(1) C(7) C(8) 120.6(3) no
C(8) C(7) C(12) 115.3(3) no
C(8) C(9) C(10) 119.9(3) no
C(10) C(11) C(12) 120.4(3) no
B(1) C(13) C(14) 122.4(2) no
C(14) C(13) C(18) 115.2(3) no
C(14) C(15) C(16) 120.1(3) no
C(16) C(17) C(18) 120.2(3) no
O(1) C(19) C(20) 106.1(3) no
C(20) C(21) C(22) 102.9(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
B(1) O(1) 1.660(4) yes
B(1) C(1) 1.626(4) yes
B(1) C(7) 1.620(4) yes
B(1) C(13) 1.619(4) yes
O(1) C(19) 1.477(4) yes
O(1) C(22) 1.476(4) yes
C(1) C(2) 1.394(5) yes
C(1) C(6) 1.399(4) yes
C(2) C(3) 1.393(5) yes
C(3) C(4) 1.380(4) yes
C(4) C(5) 1.387(5) yes
C(5) C(6) 1.388(4) yes
C(7) C(8) 1.406(4) yes
C(7) C(12) 1.404(4) yes
C(8) C(9) 1.388(4) yes
C(9) C(10) 1.392(5) yes
C(10) C(11) 1.383(5) yes
C(11) C(12) 1.387(4) yes
C(13) C(14) 1.405(4) yes
C(13) C(18) 1.409(4) yes
C(14) C(15) 1.390(4) yes
C(15) C(16) 1.387(4) yes
C(16) C(17) 1.383(5) yes
C(17) C(18) 1.386(4) yes
C(19) C(20) 1.499(6) yes
C(20) C(21) 1.527(5) yes
C(21) C(22) 1.505(4) yes
