#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/39/7013924.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_7013924
loop_
_publ_author_name
'Hoefelmeyer, James D.'
'Solé, Stéphane'
'Gabbaï, François P'
_publ_section_title
;
 Reactivity of the dimesityl-1,8-naphthalenediylborate anion: isolation
 of the borataalkene isomer and synthesis of 1,8-diborylnaphthalenes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1254
_journal_page_last               1258
_journal_paper_doi               10.1039/b316505a
_journal_year                    2004
_chemical_formula_sum            'C40 H36 B2'
_chemical_formula_weight         538.31
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.358(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8947(14)
_cell_length_b                   10.8667(10)
_cell_length_c                   17.9558(16)
_cell_measurement_temperature    110(2)
_cell_volume                     3040.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14345
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Multiply truncated prisms'
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1434P)²+0.1177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2126
_reflns_number_gt                3410
_reflns_number_total             4766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316505a.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013924
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.82152(15) 0.2664(2) 0.00072(14) 0.0566(6) Uani 1 1 d . . .
B2 B 0.79004(16) 0.1234(2) 0.14941(13) 0.0638(7) Uani 1 1 d . . .
C1 C 0.91330(13) 0.2701(2) 0.05256(12) 0.0608(6) Uani 1 1 d . . .
C2 C 0.97443(14) 0.3275(2) 0.01938(14) 0.0756(7) Uani 1 1 d . . .
H2A H 0.9605 0.3460 -0.0322 0.091 Uiso 1 1 calc R . .
C3 C 1.05618(16) 0.3591(3) 0.05968(18) 0.0921(8) Uani 1 1 d . . .
H3A H 1.0942 0.4012 0.0356 0.110 Uiso 1 1 calc R . .
C4 C 1.07932(15) 0.3285(3) 0.13317(18) 0.0899(8) Uani 1 1 d . . .
H4A H 1.1340 0.3487 0.1594 0.108 Uiso 1 1 calc R . .
C5 C 1.04913(16) 0.2375(3) 0.24859(16) 0.0884(9) Uani 1 1 d . . .
H5A H 1.1057 0.2521 0.2725 0.106 Uiso 1 1 calc R . .
C6 C 0.99370(18) 0.1886(3) 0.28881(16) 0.0929(9) Uani 1 1 d . . .
H6A H 1.0114 0.1711 0.3402 0.111 Uiso 1 1 calc R . .
C7 C 0.90943(17) 0.1650(3) 0.25185(13) 0.0832(7) Uani 1 1 d . . .
H7A H 0.8712 0.1352 0.2806 0.100 Uiso 1 1 calc R . .
C8 C 0.87971(14) 0.1833(2) 0.17538(12) 0.0652(6) Uani 1 1 d . . .
C9 C 0.93721(13) 0.2376(2) 0.13176(12) 0.0610(6) Uani 1 1 d . . .
C10 C 1.02275(14) 0.2665(2) 0.17147(14) 0.0738(7) Uani 1 1 d . . .
C11 C 0.81567(13) 0.2721(2) -0.08892(12) 0.0583(5) Uani 1 1 d . . .
C12 C 0.85650(14) 0.1861(2) -0.12857(12) 0.0650(6) Uani 1 1 d . . .
C13 C 0.85472(15) 0.2011(2) -0.20600(13) 0.0707(6) Uani 1 1 d . . .
H13A H 0.8815 0.1425 -0.2311 0.085 Uiso 1 1 calc R . .
C14 C 0.81460(14) 0.2999(2) -0.24701(12) 0.0684(6) Uani 1 1 d . . .
C15 C 0.77408(14) 0.3828(2) -0.20787(13) 0.0678(6) Uani 1 1 d . . .
H15A H 0.7466 0.4500 -0.2341 0.081 Uiso 1 1 calc R . .
C16 C 0.77228(12) 0.3709(2) -0.13159(12) 0.0609(5) Uani 1 1 d . . .
C17 C 0.90099(18) 0.0736(3) -0.09107(15) 0.0872(8) Uani 1 1 d . . .
H17A H 0.9246 0.0272 -0.1276 0.131 Uiso 1 1 calc R . .
H17B H 0.8605 0.0236 -0.0715 0.131 Uiso 1 1 calc R . .
H17C H 0.9463 0.0981 -0.0501 0.131 Uiso 1 1 calc R . .
C18 C 0.81515(18) 0.3171(3) -0.32966(13) 0.0926(8) Uani 1 1 d . . .
H18A H 0.7841 0.3905 -0.3476 0.139 Uiso 1 1 calc R . .
H18B H 0.7884 0.2475 -0.3577 0.139 Uiso 1 1 calc R . .
H18C H 0.8733 0.3242 -0.3367 0.139 Uiso 1 1 calc R . .
C19 C 0.72435(16) 0.4698(2) -0.09711(13) 0.0784(7) Uani 1 1 d . . .
H19A H 0.7001 0.5278 -0.1357 0.118 Uiso 1 1 calc R . .
H19B H 0.7634 0.5115 -0.0575 0.118 Uiso 1 1 calc R . .
H19C H 0.6793 0.4326 -0.0763 0.118 Uiso 1 1 calc R . .
C21 C 0.73581(12) 0.2819(2) 0.03174(11) 0.0550(5) Uani 1 1 d . . .
C22 C 0.72631(13) 0.3823(2) 0.07995(11) 0.0607(6) Uani 1 1 d . . .
C23 C 0.64519(15) 0.4098(2) 0.09371(13) 0.0727(6) Uani 1 1 d . . .
H23A H 0.6395 0.4772 0.1242 0.087 Uiso 1 1 calc R . .
C24 C 0.57361(14) 0.3426(3) 0.06460(14) 0.0757(7) Uani 1 1 d . . .
C25 C 0.58300(14) 0.2436(2) 0.01802(13) 0.0708(7) Uani 1 1 d . . .
H25A H 0.5353 0.1954 -0.0013 0.085 Uiso 1 1 calc R . .
C26 C 0.66108(13) 0.2144(2) -0.00054(11) 0.0600(6) Uani 1 1 d . . .
C27 C 0.79885(15) 0.4641(2) 0.11638(14) 0.0741(6) Uani 1 1 d . . .
H27A H 0.7777 0.5256 0.1464 0.111 Uiso 1 1 calc R . .
H27B H 0.8232 0.5034 0.0777 0.111 Uiso 1 1 calc R . .
H27C H 0.8420 0.4157 0.1483 0.111 Uiso 1 1 calc R . .
C28 C 0.48773(18) 0.3734(4) 0.08315(19) 0.1107(11) Uani 1 1 d . . .
H28A H 0.4933 0.4443 0.1156 0.166 Uiso 1 1 calc R . .
H28B H 0.4677 0.3049 0.1086 0.166 Uiso 1 1 calc R . .
H28C H 0.4474 0.3905 0.0371 0.166 Uiso 1 1 calc R . .
C29 C 0.66295(15) 0.1096(2) -0.05516(12) 0.0708(6) Uani 1 1 d . . .
H29A H 0.6062 0.0764 -0.0705 0.106 Uiso 1 1 calc R . .
H29B H 0.7009 0.0466 -0.0308 0.106 Uiso 1 1 calc R . .
H29C H 0.6829 0.1391 -0.0990 0.106 Uiso 1 1 calc R . .
C31 C 0.70968(14) 0.1399(2) 0.18717(11) 0.0658(6) Uani 1 1 d . . .
C32 C 0.68586(17) 0.2268(3) 0.23517(12) 0.0781(7) Uani 1 1 d . . .
H32A H 0.7216 0.2936 0.2508 0.094 Uiso 1 1 calc R . .
C33 C 0.6095(2) 0.2152(3) 0.26008(15) 0.0965(9) Uani 1 1 d . . .
H33A H 0.5940 0.2740 0.2926 0.116 Uiso 1 1 calc R . .
C34 C 0.55619(18) 0.1174(4) 0.23705(16) 0.0988(10) Uani 1 1 d . . .
H34A H 0.5045 0.1114 0.2537 0.119 Uiso 1 1 calc R . .
C35 C 0.57744(16) 0.0283(3) 0.18994(14) 0.0858(8) Uani 1 1 d . . .
H35A H 0.5410 -0.0381 0.1753 0.103 Uiso 1 1 calc R . .
C36 C 0.65389(14) 0.0386(2) 0.16445(11) 0.0673(6) Uani 1 1 d . . .
C37 C 0.66178(19) -0.1589(3) 0.08678(14) 0.0840(8) Uani 1 1 d . . .
H37A H 0.6090 -0.1884 0.0939 0.101 Uiso 1 1 calc R . .
C38 C 0.7114(2) -0.2270(3) 0.04638(17) 0.0994(9) Uani 1 1 d . . .
H38A H 0.6908 -0.3020 0.0253 0.119 Uiso 1 1 calc R . .
C39 C 0.7898(2) -0.1863(3) 0.03690(15) 0.0947(9) Uani 1 1 d . . .
H39A H 0.8225 -0.2340 0.0103 0.114 Uiso 1 1 calc R . .
C40 C 0.82054(17) -0.0738(2) 0.06690(13) 0.0771(7) Uani 1 1 d . . .
H40A H 0.8743 -0.0466 0.0610 0.093 Uiso 1 1 calc R . .
C41 C 0.77184(14) -0.0020(2) 0.10540(11) 0.0641(6) Uani 1 1 d . . .
C42 C 0.69204(15) -0.0462(2) 0.11637(12) 0.0678(6) Uani 1 1 d . . .
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'
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
_geom_angle_publ_flag
C1 B1 C21 123.64(18) . . ?
C1 B1 C11 117.40(18) . . ?
C21 B1 C11 117.96(17) . . ?
C8 B2 C31 126.8(2) . . ?
C8 B2 C41 125.5(2) . . ?
C31 B2 C41 103.4(2) . . ?
C8 B2 C21 95.72(15) . . ?
C31 B2 C21 95.89(14) . . ?
C41 B2 C21 99.14(13) . . ?
C2 C1 C9 117.6(2) . . ?
C2 C1 B1 113.9(2) . . ?
C9 C1 B1 127.77(19) . . ?
C1 C2 C3 123.2(2) . . ?
C4 C3 C2 119.7(3) . . ?
C3 C4 C10 121.5(2) . . ?
C6 C5 C10 121.1(2) . . ?
C5 C6 C7 118.9(2) . . ?
C8 C7 C6 123.8(3) . . ?
C7 C8 C9 118.1(2) . . ?
C7 C8 B2 110.7(2) . . ?
C9 C8 B2 130.62(19) . . ?
C10 C9 C8 117.3(2) . . ?
C10 C9 C1 118.3(2) . . ?
C8 C9 C1 124.33(18) . . ?
C5 C10 C4 119.7(2) . . ?
C5 C10 C9 120.6(2) . . ?
C4 C10 C9 119.6(2) . . ?
C12 C11 C16 116.97(19) . . ?
C12 C11 B1 122.88(18) . . ?
C16 C11 B1 120.05(18) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 C17 117.2(2) . . ?
C11 C12 C17 122.43(19) . . ?
C14 C13 C12 122.5(2) . . ?
C15 C14 C13 116.6(2) . . ?
C15 C14 C18 121.3(2) . . ?
C13 C14 C18 122.1(2) . . ?
C14 C15 C16 123.2(2) . . ?
C15 C16 C11 120.2(2) . . ?
C15 C16 C19 116.7(2) . . ?
C11 C16 C19 123.08(19) . . ?
C26 C21 C22 117.74(18) . . ?
C26 C21 B1 120.78(19) . . ?
C22 C21 B1 120.00(18) . . ?
C26 C21 B2 95.81(14) . . ?
C22 C21 B2 93.90(13) . . ?
B1 C21 B2 92.46(13) . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 C27 117.0(2) . . ?
C21 C22 C27 123.82(18) . . ?
C24 C23 C22 123.2(2) . . ?
C23 C24 C25 117.7(2) . . ?
C23 C24 C28 121.4(3) . . ?
C25 C24 C28 121.0(3) . . ?
C26 C25 C24 122.0(2) . . ?
C25 C26 C21 120.1(2) . . ?
C25 C26 C29 117.6(2) . . ?
C21 C26 C29 122.29(19) . . ?
C32 C31 C36 118.4(2) . . ?
C32 C31 B2 134.0(2) . . ?
C36 C31 B2 107.6(2) . . ?
C33 C32 C31 120.5(3) . . ?
C34 C33 C32 120.2(3) . . ?
C33 C34 C35 121.4(3) . . ?
C34 C35 C36 119.0(3) . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 C42 129.2(2) . . ?
C31 C36 C42 110.33(19) . . ?
C42 C37 C38 118.9(3) . . ?
C39 C38 C37 121.3(3) . . ?
C38 C39 C40 119.9(3) . . ?
C41 C40 C39 120.3(3) . . ?
C40 C41 C42 119.2(2) . . ?
C40 C41 B2 132.6(2) . . ?
C42 C41 B2 107.9(2) . . ?
C37 C42 C41 120.3(2) . . ?
C37 C42 C36 128.9(2) . . ?
C41 C42 C36 110.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.569(3) . ?
B1 C21 1.579(3) . ?
B1 C11 1.595(3) . ?
B2 C8 1.552(3) . ?
B2 C31 1.570(3) . ?
B2 C41 1.574(4) . ?
B2 C21 2.730(3) . ?
C1 C2 1.384(3) . ?
C1 C9 1.442(3) . ?
C2 C3 1.400(3) . ?
C3 C4 1.340(4) . ?
C4 C10 1.407(4) . ?
C5 C6 1.353(4) . ?
C5 C10 1.401(4) . ?
C6 C7 1.397(4) . ?
C7 C8 1.376(3) . ?
C8 C9 1.442(3) . ?
C9 C10 1.440(3) . ?
C11 C12 1.409(3) . ?
C11 C16 1.417(3) . ?
C12 C13 1.395(3) . ?
C12 C17 1.504(3) . ?
C13 C14 1.385(4) . ?
C14 C15 1.377(3) . ?
C14 C18 1.497(3) . ?
C15 C16 1.382(3) . ?
C16 C19 1.518(3) . ?
C21 C26 1.419(3) . ?
C21 C22 1.419(3) . ?
C22 C23 1.392(3) . ?
C22 C27 1.500(3) . ?
C23 C24 1.366(4) . ?
C24 C25 1.389(4) . ?
C24 C28 1.505(3) . ?
C25 C26 1.384(3) . ?
C26 C29 1.507(3) . ?
C31 C32 1.381(3) . ?
C31 C36 1.422(3) . ?
C32 C33 1.380(4) . ?
C33 C34 1.371(4) . ?
C34 C35 1.371(4) . ?
C35 C36 1.385(3) . ?
C36 C42 1.473(3) . ?
C37 C42 1.382(3) . ?
C37 C38 1.386(4) . ?
C38 C39 1.364(4) . ?
C39 C40 1.386(4) . ?
C40 C41 1.377(3) . ?
C41 C42 1.406(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21145594
