#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/78/2007845.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_2007845
loop_
_publ_author_name
'Janiak, Christoph'
'Braun, Lothar'
'Scharmann, Tobias G.'
'Girgsdies, Frank'
_publ_section_title
;
 A Water Adduct of Tris(pentafluorophenyl)borane:
 (C₆F₅)₃B(OH₂)--Dioxane--CH₂Cl₂ (1/1/1)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1722
_journal_page_last               1724
_journal_paper_doi               10.1107/S0108270198007252
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[B (C6 H5)3 (H2 O)] , C4 H8 O2 , C H2 Cl2'
_chemical_formula_structural     '[B (C6 H5)3 (H2 O)] , C4 H8 O2 , C H2 Cl2'
_chemical_formula_sum            'C23 H12 B Cl2 F15 O3'
_chemical_formula_weight         703.04
_chemical_name_systematic
;
Tris(pentafluoro)phenylborane-water
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.036(6)
_cell_length_b                   16.501(4)
_cell_length_c                   19.517(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      9.9
_cell_volume                     5309(3)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC (Kretschmar, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    0.086
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12129
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular platelet'
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.119
_refine_ls_R_factor_obs          0.046
_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)+(0.0466P)²+3.0089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.124
_refine_ls_wR_factor_obs         0.099
_reflns_number_observed          3197
_reflns_number_total             6077
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            os1004.cif
_cod_data_source_block           fg55
_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^)+(0.0466P)^2^+3.0089P] 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^)+(0.0466P)^2^+3.0089P] 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      'C 2/c'
_cod_database_code               2007845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
B1 0.7382(2) 0.0428(2) 0.4255(2) 0.0253(6) Uani d . 1 . B
C11 0.7736(2) 0.0838(2) 0.36321(14) 0.0284(6) Uani d . 1 . C
C12 0.7584(2) 0.0578(2) 0.29386(15) 0.0319(6) Uani d . 1 . C
C13 0.7954(2) 0.0900(2) 0.2447(2) 0.0431(8) Uani d . 1 . C
C14 0.8490(2) 0.1523(2) 0.2644(2) 0.0522(9) Uani d . 1 . C
C15 0.8640(2) 0.1829(2) 0.3318(2) 0.0512(9) Uani d . 1 . C
C16 0.8262(2) 0.1482(2) 0.3790(2) 0.0351(7) Uani d . 1 . C
F12 0.70215(11) -0.00010(10) 0.26827(9) 0.0435(4) Uani d . 1 . F
F13 0.77830(13) 0.06157(14) 0.17791(10) 0.0643(6) Uani d . 1 . F
F14 0.88616(14) 0.1850(2) 0.21724(12) 0.0848(8) Uani d . 1 . F
F15 0.91551(14) 0.24563(15) 0.35112(13) 0.0827(8) Uani d . 1 . F
F16 0.84184(11) 0.18141(10) 0.44455(10) 0.0491(5) Uani d . 1 . F
C21 0.8149(2) 0.0213(2) 0.49236(14) 0.0250(6) Uani d . 1 . C
C22 0.8728(2) -0.0352(2) 0.48493(14) 0.0295(6) Uani d . 1 . C
C23 0.9400(2) -0.0565(2) 0.5378(2) 0.0381(7) Uani d . 1 . C
C24 0.9534(2) -0.0182(2) 0.6023(2) 0.0406(8) Uani d . 1 . C
C25 0.8997(2) 0.0392(2) 0.61259(15) 0.0375(7) Uani d . 1 . C
C26 0.8325(2) 0.0578(2) 0.55850(14) 0.0306(6) Uani d . 1 . C
F22 0.86475(10) -0.07318(10) 0.42180(9) 0.0421(4) Uani d . 1 . F
F23 0.99226(11) -0.11255(12) 0.52639(10) 0.0552(5) Uani d . 1 . F
F24 1.01857(11) -0.03697(14) 0.65472(10) 0.0644(6) Uani d . 1 . F
F25 0.91353(12) 0.07692(13) 0.67566(9) 0.0581(6) Uani d . 1 . F
F26 0.78396(10) 0.11614(10) 0.57338(9) 0.0430(4) Uani d . 1 . F
C31 0.6652(2) 0.0928(2) 0.44701(14) 0.0262(6) Uani d . 1 . C
C32 0.6258(2) 0.0590(2) 0.49421(15) 0.0311(6) Uani d . 1 . C
C33 0.5626(2) 0.0956(2) 0.5147(2) 0.0379(7) Uani d . 1 . C
C34 0.5356(2) 0.1700(2) 0.4873(2) 0.0400(8) Uani d . 1 . C
C35 0.5721(2) 0.2064(2) 0.4409(2) 0.0367(7) Uani d . 1 . C
C36 0.6353(2) 0.1680(2) 0.42136(14) 0.0285(6) Uani d . 1 . C
F32 0.65022(10) -0.01396(10) 0.52346(9) 0.0413(4) Uani d . 1 . F
F33 0.52741(11) 0.05904(12) 0.56106(10) 0.0551(5) Uani d . 1 . F
F34 0.47346(11) 0.20616(12) 0.50644(11) 0.0595(6) Uani d . 1 . F
F35 0.54663(11) 0.27996(10) 0.41374(10) 0.0503(5) Uani d . 1 . F
F36 0.66654(10) 0.20855(9) 0.37428(9) 0.0405(4) Uani d . 1 . F
O1 0.70148(12) -0.04168(11) 0.39815(10) 0.0270(4) Uani d . 1 . O
H11 0.714(2) -0.083(3) 0.425(2) 0.080 Uiso d . 1 . H
H12 0.648(3) -0.043(2) 0.368(2) 0.080 Uiso d . 1 . H
Cl1 0.61320(6) 0.19308(5) 0.18844(5) 0.0602(3) Uani d . 1 . Cl
Cl2 0.71748(7) 0.33011(6) 0.24263(6) 0.0718(3) Uani d . 1 . Cl
C1 0.6190(3) 0.2942(2) 0.2186(2) 0.0618(11) Uani d . 1 . C
H101 0.589(2) 0.323(3) 0.183(2) 0.080 Uiso d . 1 . H
H102 0.598(3) 0.292(2) 0.260(2) 0.080 Uiso d . 1 . H
O4 0.55543(12) -0.04813(12) 0.31672(10) 0.0384(5) Uani d . 1 . O
C41 0.5104(3) 0.0225(2) 0.2892(2) 0.0576(11) Uani d . 1 . C
H411 0.547(2) 0.067(2) 0.306(2) 0.080 Uiso d . 1 . H
H412 0.458(2) 0.018(2) 0.307(2) 0.080 Uiso d . 1 . H
C42 0.5101(2) -0.1193(2) 0.2890(2) 0.0494(9) Uani d . 1 . C
H421 0.543(2) -0.165(3) 0.307(2) 0.080 Uiso d . 1 . H
H422 0.451(2) -0.119(2) 0.307(2) 0.080 Uiso d . 1 . H
O5 0.72677(14) -0.17425(11) 0.46944(10) 0.0400(5) Uani d . 1 . O
C51 0.7598(2) -0.3132(2) 0.4560(2) 0.0529(10) Uani d . 1 . C
H511 0.7961(2) -0.3495(2) 0.4377(2) 0.080 Uiso calc R 1 1 H
H512 0.7032(2) -0.3281(2) 0.4323(2) 0.080 Uiso calc R 1 1 H
C52 0.7738(5) -0.2320(3) 0.4382(3) 0.044(2) Uani d P 0.567(9) 1 C
H521 0.7585(5) -0.2259(3) 0.3860(3) 0.080 Uiso calc PR 0.567(9) 1 H
H522 0.8323(5) -0.2195(3) 0.4554(3) 0.080 Uiso calc PR 0.567(9) 1 H
C52A 0.7038(6) -0.2462(4) 0.4302(3) 0.039(3) Uani d P 0.433(9) 2 C
H523 0.7018(6) -0.2359(4) 0.3799(3) 0.080 Uiso calc PR 0.433(9) 2 H
H524 0.6487(6) -0.2620(4) 0.4331(3) 0.080 Uiso calc PR 0.433(9) 2 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 B1 C11 . . 107.8(2) y
O1 B1 C31 . . 105.8(2) y
C11 B1 C31 . . 115.5(2) y
O1 B1 C21 . . 104.4(2) y
C11 B1 C21 . . 108.3(2) y
C31 B1 C21 . . 114.2(2) y
C16 C11 C12 . . 114.2(3) ?
C16 C11 B1 . . 119.8(2) ?
C12 C11 B1 . . 126.0(3) ?
F12 C12 C11 . . 121.3(2) ?
F12 C12 C13 . . 114.8(3) ?
C11 C12 C13 . . 123.8(3) ?
F13 C13 C14 . . 120.1(3) ?
F13 C13 C12 . . 120.9(3) ?
C14 C13 C12 . . 119.0(3) ?
F14 C14 C13 . . 120.2(3) ?
F14 C14 C15 . . 119.9(3) ?
C13 C14 C15 . . 119.8(3) ?
F15 C15 C14 . . 120.1(3) ?
F15 C15 C16 . . 121.0(3) ?
C14 C15 C16 . . 118.9(3) ?
F16 C16 C15 . . 116.8(3) ?
F16 C16 C11 . . 119.0(2) ?
C15 C16 C11 . . 124.2(3) ?
C26 C21 C22 . . 113.3(2) ?
C26 C21 B1 . . 126.2(2) ?
C22 C21 B1 . . 120.4(2) ?
F22 C22 C23 . . 115.8(2) ?
F22 C22 C21 . . 119.5(2) ?
C23 C22 C21 . . 124.7(3) ?
F23 C23 C24 . . 120.4(3) ?
F23 C23 C22 . . 120.8(3) ?
C24 C23 C22 . . 118.8(3) ?
F24 C24 C25 . . 120.2(3) ?
F24 C24 C23 . . 120.4(3) ?
C25 C24 C23 . . 119.4(3) ?
F25 C25 C24 . . 119.1(3) ?
F25 C25 C26 . . 121.0(3) ?
C24 C25 C26 . . 119.9(3) ?
F26 C26 C25 . . 115.4(2) ?
F26 C26 C21 . . 120.7(2) ?
C25 C26 C21 . . 123.8(3) ?
C32 C31 C36 . . 113.8(2) ?
C32 C31 B1 . . 119.8(2) ?
C36 C31 B1 . . 126.4(2) ?
F32 C32 C33 . . 116.5(3) ?
F32 C32 C31 . . 119.3(2) ?
C33 C32 C31 . . 124.2(3) ?
F33 C33 C34 . . 120.1(3) ?
F33 C33 C32 . . 120.8(3) ?
C34 C33 C32 . . 119.2(3) ?
F34 C34 C35 . . 120.8(3) ?
F34 C34 C33 . . 119.8(3) ?
C35 C34 C33 . . 119.4(3) ?
F35 C35 C34 . . 120.2(3) ?
F35 C35 C36 . . 119.9(3) ?
C34 C35 C36 . . 120.0(3) ?
F36 C36 C35 . . 115.5(2) ?
F36 C36 C31 . . 121.1(2) ?
C35 C36 C31 . . 123.5(3) ?
B1 O1 H11 . . 119(3) y
B1 O1 H12 . . 118(2) y
H11 O1 H12 . . 114(4) y
Cl2 C1 Cl1 . . 112.6(2) ?
Cl2 C1 H101 . . 110.(3) ?
Cl1 C1 H101 . . 106.(3) ?
Cl2 C1 H102 . . 109.(3) ?
Cl1 C1 H102 . . 104.(3) ?
H101 C1 H102 . . 115.(4) ?
C41 O4 C42 . . 109.9(2) ?
O4 C41 C41 . 2_655 110.8(3) ?
O4 C41 H411 . . 105.(2) ?
C41 C41 H411 2_655 . 108.(2) ?
O4 C41 H412 . . 104.(2) ?
C41 C41 H412 2_655 . 110.(2) ?
H411 C41 H412 . . 119.(3) ?
O4 C42 C42 . 2_655 110.7(3) ?
O4 C42 H421 . . 108.(2) ?
C42 C42 H421 2_655 . 110.(2) ?
O4 C42 H422 . . 108.(2) ?
C42 C42 H422 2_655 . 108.7(19) ?
H421 C42 H422 . . 112.(3) ?
C52A O5 C51 . 7_646 112.4(3) ?
C51 O5 C52 7_646 . 111.3(3) ?
C52 C51 O5 . 7_646 113.1(3) ?
O5 C51 C52A 7_646 . 112.4(4) ?
C52 C51 H511 . . 109.0(3) ?
O5 C51 H511 7_646 . 109.0(2) ?
C52 C51 H512 . . 109.0(4) ?
O5 C51 H512 7_646 . 109.0(2) ?
H511 C51 H512 . . 107.8 ?
C51 C52 O5 . . 111.5(4) ?
C51 C52 H521 . . 109.3(3) ?
O5 C52 H521 . . 109.3(2) ?
C51 C52 H522 . . 109.3(4) ?
O5 C52 H522 . . 109.3(3) ?
H521 C52 H522 . . 108.0 ?
O5 C52A C51 . . 112.4(5) ?
O5 C52A H523 . . 109.1(3) ?
C51 C52A H523 . . 109.1(3) ?
O5 C52A H524 . . 109.1(4) ?
C51 C52A H524 . . 109.1(4) ?
H523 C52A H524 . . 107.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 . 1.565(3) y
B1 C11 . 1.633(4) y
B1 C31 . 1.633(4) y
B1 C21 . 1.635(4) y
C11 C16 . 1.375(4) ?
C11 C12 . 1.381(4) ?
C12 F12 . 1.355(3) ?
C12 C13 . 1.381(4) ?
C13 F13 . 1.346(4) ?
C13 C14 . 1.364(5) ?
C14 F14 . 1.354(4) ?
C14 C15 . 1.373(5) ?
C15 F15 . 1.347(4) ?
C15 C16 . 1.373(4) ?
C16 F16 . 1.356(3) ?
C21 C26 . 1.387(4) ?
C21 C22 . 1.391(4) ?
C22 F22 . 1.358(3) ?
C22 C23 . 1.380(4) ?
C23 F23 . 1.341(3) ?
C23 C24 . 1.374(4) ?
C24 F24 . 1.343(3) ?
C24 C25 . 1.367(4) ?
C25 F25 . 1.346(3) ?
C25 C26 . 1.382(4) ?
C26 F26 . 1.347(3) ?
C31 C32 . 1.386(4) ?
C31 C36 . 1.387(4) ?
C32 F32 . 1.353(3) ?
C32 C33 . 1.380(4) ?
C33 F33 . 1.347(3) ?
C33 C34 . 1.371(4) ?
C34 F34 . 1.348(3) ?
C34 C35 . 1.360(5) ?
C35 F35 . 1.352(3) ?
C35 C36 . 1.382(4) ?
C36 F36 . 1.350(3) ?
O1 H11 . 0.86(4) y
O1 H12 . 0.96(4) y
Cl1 C1 . 1.763(4) y
Cl2 C1 . 1.729(4) y
C1 H101 . 0.90(4) ?
C1 H102 . 0.97(4) ?
O4 C41 . 1.424(4) ?
O4 C42 . 1.433(4) ?
C41 C41 2_655 1.483(8) ?
C41 H411 . 0.97(4) ?
C41 H412 . 1.05(4) ?
C42 C42 2_655 1.475(7) ?
C42 H421 . 0.96(4) ?
C42 H422 . 1.15(4) ?
O5 C52A . 1.414(7) ?
O5 C51 7_646 1.430(3) ?
O5 C52 . 1.473(6) ?
C51 C52 . 1.419(6) ?
C51 O5 7_646 1.430(3) ?
C51 C52A . 1.463(8) ?
C51 H511 . 0.99 ?
C51 H512 . 0.99 ?
C52 H521 . 0.99 ?
C52 H522 . 0.99 ?
C52A H523 . 0.99 ?
C52A H524 . 0.99 ?
O5 H11 . 1.72(4) y
O4 H12 . 1.64(4) y
