#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:38:06 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/28/7702849.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_7702849
loop_
_publ_author_name
'Coombs, Deborah L.'
'Aldridge, Simon'
'Jones, Cameron'
_publ_section_title
;
 Synthetic, structural and reaction chemistry of transition metal
 complexes containing the mesitylborylene ligand
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3851
_journal_paper_doi               10.1039/b206348b
_journal_year                    2002
_chemical_formula_sum            'C26 H29 B Fe O3'
_chemical_formula_weight         456.15
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.798(4)
_cell_length_b                   10.551(2)
_cell_length_c                   12.427(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2332.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42154
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   'Sortav (blessing)'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0366
_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)+(0.0404P)²+1.4164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                3554
_reflns_number_total             4273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206348b.txt
_cod_data_source_block           cj180
_cod_original_cell_volume        2332.7(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7702849
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_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
Fe1 Fe 0.420765(16) 0.60412(3) 0.23824(2) 0.02396(11) Uani 1 1 d .
O1 O 0.34248(10) 0.81657(17) 0.33107(15) 0.0466(4) Uani 1 1 d .
O3 O 0.27885(9) 0.67359(14) 0.12579(13) 0.0362(4) Uani 1 1 d .
O2 O 0.44804(11) 0.72962(19) 0.03641(14) 0.0554(5) Uani 1 1 d .
C1 C 0.20735(12) 0.6735(2) 0.07862(18) 0.0304(5) Uani 1 1 d .
C2 C 0.19243(14) 0.6206(3) -0.0203(2) 0.0488(7) Uani 1 1 d .
H2 H 0.2297 0.5761 -0.0553 0.059 Uiso 1 1 calc R
C3 C 0.12118(14) 0.6338(3) -0.06816(19) 0.0486(7) Uani 1 1 d .
H3 H 0.1117 0.5970 -0.1352 0.058 Uiso 1 1 calc R
C4 C 0.06396(12) 0.6997(2) -0.01956(17) 0.0284(5) Uani 1 1 d .
C5 C 0.08082(14) 0.7486(2) 0.08121(19) 0.0386(6) Uani 1 1 d .
H5 H 0.0437 0.7920 0.1173 0.046 Uiso 1 1 calc R
C6 C 0.15123(14) 0.7353(2) 0.1305(2) 0.0408(6) Uani 1 1 d .
H6 H 0.1603 0.7685 0.1990 0.049 Uiso 1 1 calc R
C7 C -0.01303(12) 0.7199(2) -0.07562(18) 0.0333(5) Uani 1 1 d .
C8 C -0.03264(14) 0.6121(2) -0.1530(2) 0.0420(6) Uani 1 1 d .
H8A H -0.0818 0.6260 -0.1844 0.063 Uiso 1 1 calc R
H8B H -0.0320 0.5332 -0.1144 0.063 Uiso 1 1 calc R
H8C H 0.0036 0.6091 -0.2088 0.063 Uiso 1 1 calc R
C9 C -0.07563(14) 0.7277(4) 0.0076(2) 0.0635(9) Uani 1 1 d .
H9A H -0.0676 0.8007 0.0525 0.095 Uiso 1 1 calc R
H9B H -0.0746 0.6526 0.0513 0.095 Uiso 1 1 calc R
H9C H -0.1236 0.7344 -0.0292 0.095 Uiso 1 1 calc R
C10 C -0.01052(15) 0.8449(2) -0.1383(2) 0.0467(6) Uani 1 1 d .
H10A H 0.0007 0.9132 -0.0895 0.070 Uiso 1 1 calc R
H10B H -0.0584 0.8597 -0.1735 0.070 Uiso 1 1 calc R
H10C H 0.0277 0.8400 -0.1912 0.070 Uiso 1 1 calc R
C11 C 0.28721(11) 0.4313(2) 0.15832(16) 0.0263(5) Uani 1 1 d .
C12 C 0.31004(12) 0.3457(2) 0.07871(17) 0.0298(5) Uani 1 1 d .
C13 C 0.29107(13) 0.2178(2) 0.08649(19) 0.0352(5) Uani 1 1 d .
H13 H 0.3066 0.1622 0.0335 0.042 Uiso 1 1 calc R
C14 C 0.24993(13) 0.1714(2) 0.1704(2) 0.0367(6) Uani 1 1 d .
C15 C 0.22604(12) 0.2563(2) 0.24744(19) 0.0354(5) Uani 1 1 d .
H15 H 0.1976 0.2265 0.3038 0.042 Uiso 1 1 calc R
C16 C 0.24350(12) 0.3851(2) 0.24286(18) 0.0303(5) Uani 1 1 d .
C17 C 0.35532(14) 0.3900(2) -0.01566(18) 0.0385(6) Uani 1 1 d .
H17A H 0.3245 0.3871 -0.0802 0.058 Uiso 1 1 calc R
H17B H 0.3981 0.3357 -0.0234 0.058 Uiso 1 1 calc R
H17C H 0.3720 0.4754 -0.0031 0.058 Uiso 1 1 calc R
C18 C 0.23055(17) 0.0320(2) 0.1762(3) 0.0553(7) Uani 1 1 d .
H18A H 0.1912 0.0131 0.1243 0.083 Uiso 1 1 calc R
H18B H 0.2139 0.0121 0.2471 0.083 Uiso 1 1 calc R
H18C H 0.2742 -0.0175 0.1609 0.083 Uiso 1 1 calc R
C19 C 0.21652(13) 0.4738(2) 0.32821(19) 0.0388(6) Uani 1 1 d .
H19A H 0.1938 0.4259 0.3843 0.058 Uiso 1 1 calc R
H19B H 0.1802 0.5313 0.2970 0.058 Uiso 1 1 calc R
H19C H 0.2584 0.5209 0.3578 0.058 Uiso 1 1 calc R
C20 C 0.42838(16) 0.4204(2) 0.3043(3) 0.0538(8) Uani 1 1 d .
H20 H 0.3899 0.3608 0.3036 0.065 Uiso 1 1 calc R
C21 C 0.44268(14) 0.5098(3) 0.3844(2) 0.0431(6) Uani 1 1 d .
H21 H 0.4144 0.5221 0.4453 0.052 Uiso 1 1 calc R
C22 C 0.50752(13) 0.5790(2) 0.35746(18) 0.0334(5) Uani 1 1 d .
H22 H 0.5300 0.6433 0.3981 0.040 Uiso 1 1 calc R
C23 C 0.53163(13) 0.5338(2) 0.25966(19) 0.0392(6) Uani 1 1 d .
H23 H 0.5732 0.5627 0.2230 0.047 Uiso 1 1 calc R
C24 C 0.48177(17) 0.4354(3) 0.2249(2) 0.0528(8) Uani 1 1 d .
H24 H 0.4843 0.3897 0.1612 0.063 Uiso 1 1 calc R
C25 C 0.37349(12) 0.7321(2) 0.29433(18) 0.0314(5) Uani 1 1 d .
C26 C 0.43655(12) 0.6801(2) 0.11734(19) 0.0341(5) Uani 1 1 d .
B1 B 0.31873(14) 0.5708(2) 0.16485(19) 0.0273(5) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
C26 Fe1 C25 94.58(11)
C26 Fe1 B1 81.69(10)
C25 Fe1 B1 83.05(10)
C26 Fe1 C24 103.17(12)
C25 Fe1 C24 160.99(11)
B1 Fe1 C24 105.98(11)
C26 Fe1 C21 159.94(10)
C25 Fe1 C21 95.82(11)
B1 Fe1 C21 116.57(10)
C24 Fe1 C21 65.22(11)
C26 Fe1 C20 138.83(13)
C25 Fe1 C20 125.60(12)
B1 Fe1 C20 93.58(10)
C24 Fe1 C20 38.85(12)
C21 Fe1 C20 38.59(11)
C26 Fe1 C23 95.65(10)
C25 Fe1 C23 132.70(10)
B1 Fe1 C23 144.15(10)
C24 Fe1 C23 39.54(11)
C21 Fe1 C23 64.83(10)
C20 Fe1 C23 65.12(10)
C26 Fe1 C22 122.00(10)
C25 Fe1 C22 99.62(9)
B1 Fe1 C22 155.52(9)
C24 Fe1 C22 65.22(10)
C21 Fe1 C22 39.08(9)
C20 Fe1 C22 64.93(9)
C23 Fe1 C22 38.07(9)
B1 O3 C1 127.36(17)
C6 C1 C2 119.4(2)
C6 C1 O3 118.3(2)
C2 C1 O3 122.2(2)
C1 C2 C3 119.6(2)
C4 C3 C2 122.4(2)
C5 C4 C3 116.1(2)
C5 C4 C7 121.9(2)
C3 C4 C7 122.0(2)
C4 C5 C6 122.3(2)
C1 C6 C5 120.2(2)
C8 C7 C10 109.3(2)
C8 C7 C4 111.61(19)
C10 C7 C4 108.20(19)
C8 C7 C9 107.8(2)
C10 C7 C9 109.1(2)
C4 C7 C9 110.80(19)
C12 C11 C16 118.52(19)
C12 C11 B1 121.74(19)
C16 C11 B1 119.12(19)
C13 C12 C11 119.8(2)
C13 C12 C17 119.2(2)
C11 C12 C17 121.0(2)
C14 C13 C12 122.0(2)
C13 C14 C15 118.1(2)
C13 C14 C18 120.5(2)
C15 C14 C18 121.3(2)
C14 C15 C16 121.9(2)
C15 C16 C11 119.6(2)
C15 C16 C19 120.1(2)
C11 C16 C19 120.2(2)
C21 C20 C24 108.3(2)
C21 C20 Fe1 70.33(14)
C24 C20 Fe1 70.03(14)
C20 C21 C22 108.4(2)
C20 C21 Fe1 71.09(14)
C22 C21 Fe1 71.57(13)
C23 C22 C21 107.8(2)
C23 C22 Fe1 70.62(13)
C21 C22 Fe1 69.36(13)
C22 C23 C24 108.1(2)
C22 C23 Fe1 71.32(13)
C24 C23 Fe1 69.31(14)
C20 C24 C23 107.4(2)
C20 C24 Fe1 71.13(15)
C23 C24 Fe1 71.15(14)
O1 C25 Fe1 179.8(2)
O2 C26 Fe1 178.9(2)
O3 B1 C11 122.55(19)
O3 B1 Fe1 117.74(16)
C11 B1 Fe1 119.67(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 C26 1.733(2)
Fe1 C25 1.746(2)
Fe1 B1 2.040(2)
Fe1 C24 2.094(2)
Fe1 C21 2.098(2)
Fe1 C20 2.108(2)
Fe1 C23 2.118(2)
Fe1 C22 2.127(2)
O1 C25 1.149(3)
O3 B1 1.377(3)
O3 C1 1.386(3)
O2 C26 1.157(3)
C1 C6 1.369(3)
C1 C2 1.370(3)
C2 C3 1.393(3)
C3 C4 1.385(3)
C4 C5 1.380(3)
C4 C7 1.535(3)
C5 C6 1.387(3)
C7 C8 1.524(3)
C7 C10 1.532(3)
C7 C9 1.543(3)
C11 C12 1.408(3)
C11 C16 1.411(3)
C11 B1 1.577(3)
C12 C13 1.394(3)
C12 C17 1.515(3)
C13 C14 1.380(3)
C14 C15 1.386(4)
C14 C18 1.513(3)
C15 C16 1.396(3)
C16 C19 1.503(3)
C20 C21 1.390(4)
C20 C24 1.397(4)
C21 C22 1.413(3)
C22 C23 1.384(3)
C23 C24 1.425(4)
