#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/98/2209867.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_2209867
loop_
_publ_author_name
'Jara, Francisco'
'Domínguez, Moisés'
'Rezende, Marcos C.'
'Tiekink, Edward R. T.'
'Wardell, James L.'
'Wardell, Solange M. S. V.'
_publ_section_title
;
 3-Benzyl-2,4,6-triphenylpyrylium tetrafluoroborate
;
_journal_coeditor_code           HG2068
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3495
_journal_page_last               o3497
_journal_paper_doi               10.1107/S1600536806028285
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C30 H23 O +, B F4 -'
_chemical_formula_moiety         'C30 H23 O +, B F4 -'
_chemical_formula_sum            'C30 H23 B F4 O'
_chemical_formula_weight         486.29
_chemical_name_systematic
;
3-Benzyl-2,4,6-triphenylpyrylium tetrafluoroborate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.7840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6170(3)
_cell_length_b                   13.2065(3)
_cell_length_c                   17.1985(5)
_cell_measurement_reflns_used    5538
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     2351.68(11)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Crystal Impact, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25644
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+2.1496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.132
_refine_ls_wR_factor_ref         0.142
_reflns_number_gt                3347
_reflns_number_total             4136
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2068.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209867
_cod_database_fobs_code          2209867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
F F1 0.57576(17) 0.50732(15) 0.27361(13) 0.0707(7) Uani d . 1
F F2 0.71621(18) 0.63183(12) 0.25861(12) 0.0559(5) Uani d . 1
F F3 0.70332(18) 0.48944(15) 0.18351(10) 0.0588(5) Uani d . 1
F F4 0.78734(18) 0.48523(15) 0.31391(11) 0.0636(5) Uani d . 1
O O1 0.40466(14) 0.33118(11) 0.27331(9) 0.0202(3) Uani d . 1
C C1 0.4465(2) 0.31678(16) 0.20605(13) 0.0190(5) Uani d . 1
C C2 0.5580(2) 0.26442(16) 0.20922(13) 0.0201(5) Uani d . 1
H H2 0.5889 0.2550 0.1620 0.024 Uiso calc R 1
C C3 0.6273(2) 0.22436(16) 0.28119(13) 0.0200(5) Uani d . 1
C C4 0.5820(2) 0.24083(16) 0.35153(13) 0.0193(5) Uani d . 1
C C5 0.4691(2) 0.29537(16) 0.34461(13) 0.0195(5) Uani d . 1
C C6 0.3624(2) 0.36022(16) 0.13507(13) 0.0187(5) Uani d . 1
C C7 0.4156(2) 0.38924(16) 0.07108(13) 0.0216(5) Uani d . 1
H H7 0.5057 0.3818 0.0744 0.026 Uiso calc R 1
C C8 0.3370(2) 0.42882(17) 0.00296(13) 0.0245(5) Uani d . 1
H H8 0.3727 0.4482 -0.0408 0.029 Uiso calc R 1
C C9 0.2061(2) 0.44013(17) -0.00133(14) 0.0260(5) Uani d . 1
H H9 0.1523 0.4681 -0.0479 0.031 Uiso calc R 1
C C10 0.1527(2) 0.41098(18) 0.06188(15) 0.0281(6) Uani d . 1
H H10 0.0627 0.4188 0.0584 0.034 Uiso calc R 1
C C11 0.2304(2) 0.37063(17) 0.12982(14) 0.0242(5) Uani d . 1
H H11 0.1938 0.3500 0.1729 0.029 Uiso calc R 1
C C12 0.7417(2) 0.16057(17) 0.27859(13) 0.0207(5) Uani d . 1
C C13 0.7277(2) 0.07825(18) 0.22708(15) 0.0268(5) Uani d . 1
H H13 0.6450 0.0621 0.1954 0.032 Uiso calc R 1
C C14 0.8336(2) 0.01974(19) 0.22177(16) 0.0324(6) Uani d . 1
H H14 0.8229 -0.0366 0.1866 0.039 Uiso calc R 1
C C15 0.9547(2) 0.04247(18) 0.26704(15) 0.0305(6) Uani d . 1
H H15 1.0270 0.0019 0.2633 0.037 Uiso calc R 1
C C16 0.9694(2) 0.12461(19) 0.31768(15) 0.0298(6) Uani d . 1
H H16 1.0528 0.1412 0.3483 0.036 Uiso calc R 1
C C17 0.8643(2) 0.18334(19) 0.32446(14) 0.0271(5) Uani d . 1
H H17 0.8755 0.2391 0.3603 0.033 Uiso calc R 1
C C18 0.6405(2) 0.18787(17) 0.42883(13) 0.0213(5) Uani d . 1
H H18A 0.6771 0.1228 0.4156 0.026 Uiso calc R 1
H H18B 0.5698 0.1715 0.4558 0.026 Uiso calc R 1
C C19 0.7452(2) 0.24305(17) 0.48847(13) 0.0213(5) Uani d . 1
C C20 0.7977(2) 0.33477(18) 0.47235(15) 0.0278(5) Uani d . 1
H H20 0.7641 0.3688 0.4235 0.033 Uiso calc R 1
C C21 0.8997(2) 0.3768(2) 0.52801(17) 0.0366(6) Uani d . 1
H H21 0.9354 0.4395 0.5166 0.044 Uiso calc R 1
C C22 0.9499(2) 0.3289(2) 0.59937(16) 0.0376(7) Uani d . 1
H H22 1.0217 0.3571 0.6359 0.045 Uiso calc R 1
C C23 0.8946(2) 0.2396(2) 0.61708(15) 0.0344(6) Uani d . 1
H H23 0.9263 0.2073 0.6669 0.041 Uiso calc R 1
C C24 0.7929(2) 0.19681(18) 0.56234(13) 0.0249(5) Uani d . 1
H H24 0.7552 0.1355 0.5751 0.030 Uiso calc R 1
C C25 0.3994(2) 0.31854(16) 0.40788(13) 0.0207(5) Uani d . 1
C C26 0.4613(2) 0.36439(17) 0.47898(14) 0.0247(5) Uani d . 1
H H26 0.5509 0.3796 0.4884 0.030 Uiso calc R 1
C C27 0.3916(2) 0.38770(18) 0.53592(14) 0.0284(5) Uani d . 1
H H27 0.4333 0.4201 0.5841 0.034 Uiso calc R 1
C C28 0.2617(2) 0.36415(18) 0.52307(14) 0.0277(6) Uani d . 1
H H28 0.2147 0.3797 0.5626 0.033 Uiso calc R 1
C C29 0.2000(2) 0.31797(18) 0.45261(15) 0.0278(5) Uani d . 1
H H29 0.1109 0.3017 0.4440 0.033 Uiso calc R 1
C C30 0.2680(2) 0.29533(17) 0.39466(14) 0.0239(5) Uani d . 1
H H30 0.2253 0.2642 0.3462 0.029 Uiso calc R 1
B B1 0.6920(3) 0.5292(2) 0.25495(17) 0.0271(6) Uani d . 1
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'
F F 0.0171 0.0103 '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_publ_flag
C1 O1 C5 122.38(17) y
O1 C1 C2 119.2(2) ?
O1 C1 C6 114.02(18) ?
C2 C1 C6 126.7(2) ?
C1 C2 C3 120.7(2) ?
C1 C2 H2 119.6 ?
C3 C2 H2 119.6 ?
C2 C3 C4 119.20(19) ?
C2 C3 C12 117.49(19) ?
C4 C3 C12 123.20(19) ?
C5 C4 C3 117.36(19) ?
C5 C4 C18 119.88(19) ?
C3 C4 C18 122.05(19) ?
O1 C5 C4 121.08(19) ?
O1 C5 C25 111.18(18) ?
C4 C5 C25 127.68(19) ?
C11 C6 C7 119.9(2) ?
C11 C6 C1 120.9(2) ?
C7 C6 C1 119.14(19) ?
C8 C7 C6 119.8(2) ?
C8 C7 H7 120.1 ?
C6 C7 H7 120.1 ?
C9 C8 C7 119.8(2) ?
C9 C8 H8 120.1 ?
C7 C8 H8 120.1 ?
C8 C9 C10 120.6(2) ?
C8 C9 H9 119.7 ?
C10 C9 H9 119.7 ?
C11 C10 C9 120.0(2) ?
C11 C10 H10 120.0 ?
C9 C10 H10 120.0 ?
C6 C11 C10 119.9(2) ?
C6 C11 H11 120.1 ?
C10 C11 H11 120.1 ?
C13 C12 C17 118.9(2) ?
C13 C12 C3 119.3(2) ?
C17 C12 C3 121.7(2) ?
C12 C13 C14 120.3(2) ?
C12 C13 H13 119.8 ?
C14 C13 H13 119.8 ?
C15 C14 C13 120.7(2) ?
C15 C14 H14 119.7 ?
C13 C14 H14 119.7 ?
C14 C15 C16 119.3(2) ?
C14 C15 H15 120.4 ?
C16 C15 H15 120.4 ?
C17 C16 C15 120.9(2) ?
C17 C16 H16 119.6 ?
C15 C16 H16 119.6 ?
C16 C17 C12 119.9(2) ?
C16 C17 H17 120.0 ?
C12 C17 H17 120.0 ?
C4 C18 C19 117.97(18) ?
C4 C18 H18A 107.8 ?
C19 C18 H18A 107.8 ?
C4 C18 H18B 107.8 ?
C19 C18 H18B 107.8 ?
H18A C18 H18B 107.2 ?
C24 C19 C20 118.8(2) ?
C24 C19 C18 117.8(2) ?
C20 C19 C18 123.3(2) ?
C19 C20 C21 119.8(2) ?
C19 C20 H20 120.1 ?
C21 C20 H20 120.1 ?
C22 C21 C20 121.2(2) ?
C22 C21 H21 119.4 ?
C20 C21 H21 119.4 ?
C21 C22 C23 119.2(2) ?
C21 C22 H22 120.4 ?
C23 C22 H22 120.4 ?
C22 C23 C24 120.2(2) ?
C22 C23 H23 119.9 ?
C24 C23 H23 119.9 ?
C19 C24 C23 120.6(2) ?
C19 C24 H24 119.7 ?
C23 C24 H24 119.7 ?
C30 C25 C26 119.9(2) ?
C30 C25 C5 118.7(2) ?
C26 C25 C5 121.4(2) ?
C27 C26 C25 119.7(2) ?
C27 C26 H26 120.2 ?
C25 C26 H26 120.2 ?
C26 C27 C28 120.4(2) ?
C26 C27 H27 119.8 ?
C28 C27 H27 119.8 ?
C29 C28 C27 120.0(2) ?
C29 C28 H28 120.0 ?
C27 C28 H28 120.0 ?
C28 C29 C30 120.3(2) ?
C28 C29 H29 119.9 ?
C30 C29 H29 119.9 ?
C25 C30 C29 119.7(2) ?
C25 C30 H30 120.1 ?
C29 C30 H30 120.1 ?
F1 B1 F3 113.1(2) ?
F1 B1 F2 111.4(2) ?
F3 B1 F2 111.5(2) ?
F1 B1 F4 106.8(2) ?
F3 B1 F4 107.5(2) ?
F2 B1 F4 106.2(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
F1 B1 1.373(3) ?
F2 B1 1.378(3) ?
F3 B1 1.366(3) ?
F4 B1 1.392(3) ?
O1 C1 1.341(3) y
O1 C5 1.350(3) y
C1 C2 1.361(3) y
C1 C6 1.461(3) ?
C2 C3 1.397(3) y
C2 H2 0.9500 ?
C3 C4 1.414(3) y
C3 C12 1.488(3) ?
C4 C5 1.381(3) y
C4 C18 1.509(3) ?
C5 C25 1.476(3) ?
C6 C11 1.391(3) ?
C6 C7 1.397(3) ?
C7 C8 1.382(3) ?
C7 H7 0.9500 ?
C8 C9 1.384(3) ?
C8 H8 0.9500 ?
C9 C10 1.387(3) ?
C9 H9 0.9500 ?
C10 C11 1.380(3) ?
C10 H10 0.9500 ?
C11 H11 0.9500 ?
C12 C13 1.389(3) ?
C12 C17 1.397(3) ?
C13 C14 1.384(3) ?
C13 H13 0.9500 ?
C14 C15 1.381(4) ?
C14 H14 0.9500 ?
C15 C16 1.378(4) ?
C15 H15 0.9500 ?
C16 C17 1.385(3) ?
C16 H16 0.9500 ?
C17 H17 0.9500 ?
C18 C19 1.521(3) ?
C18 H18A 0.9900 ?
C18 H18B 0.9900 ?
C19 C24 1.400(3) ?
C19 C20 1.386(3) ?
C20 C21 1.392(4) ?
C20 H20 0.9500 ?
C21 C22 1.378(4) ?
C21 H21 0.9500 ?
C22 C23 1.382(4) ?
C22 H22 0.9500 ?
C23 C24 1.386(3) ?
C23 H23 0.9500 ?
C24 H24 0.9500 ?
C25 C30 1.398(3) ?
C25 C26 1.392(3) ?
C26 C27 1.387(3) ?
C26 H26 0.9500 ?
C27 C28 1.383(3) ?
C27 H27 0.9500 ?
C28 C29 1.385(3) ?
C28 H28 0.9500 ?
C29 C30 1.386(3) ?
C29 H29 0.9500 ?
C30 H30 0.9500 ?
