#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:10:05 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179778 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/74/7007430.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_7007430
loop_
_publ_author_name
'Bresner, Christopher'
'Day, Joanna K.'
'Coombs, Natalie D.'
'Fallis, Ian A.'
'Aldridge, Simon'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 Fluoride anion binding by cyclic boronic esters: influence of backbone
 chelate on receptor integrity.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3660
_journal_page_last               3667
_journal_paper_doi               10.1039/B605031J
_journal_year                    2006
_chemical_formula_sum            'C14 H16 B2 Fe O4'
_chemical_formula_weight         325.74
_chemical_name_common            sa0418
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 104.211(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0116(4)
_cell_length_b                   10.0523(7)
_cell_length_c                   9.8912(7)
_cell_measurement_reflns_used    1376
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     675.82(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir-92 (A. Altomare, 1992)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1901
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.9153
_exptl_absorpt_correction_T_min  0.7661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0449
_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)+(0.0245P)²+1.4290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                687
_reflns_number_total             740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B605031J.txt
_cod_data_source_block           sa0418
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7007430
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
C1 C 0.2773(4) 0.0698(4) 0.0803(3) 0.0379(9) Uani 1 1 d . . .
H1 H 0.3497 0.1252 0.0330 0.045 Uiso 1 1 calc R . .
C2 C 0.1514(4) 0.1140(3) 0.1625(3) 0.0284(7) Uani 1 1 d . . .
H2 H 0.1259 0.2042 0.1807 0.034 Uiso 1 1 calc R . .
C3 C 0.0683(5) 0.0000 0.2141(4) 0.0216(9) Uani 1 2 d S . .
C4 C -0.3129(5) -0.0755(4) 0.4109(3) 0.0463(10) Uani 1 1 d . . .
H4A H -0.2764 -0.1104 0.5074 0.056 Uiso 1 1 calc R . .
H4B H -0.4443 -0.1104 0.3634 0.056 Uiso 1 1 calc R . .
B1 B -0.0923(6) 0.0000 0.2957(5) 0.0236(10) Uani 1 2 d S . .
Fe1 Fe 0.0000 0.0000 0.0000 0.0179(3) Uani 1 4 d S . .
O1 O -0.1682(3) -0.1128(2) 0.3362(2) 0.0420(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'
Fe Fe 0.3463 0.8444 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C1 C2 108.36(19) 6 . ?
C1 C1 Fe1 69.83(10) 6 . ?
C2 C1 Fe1 70.16(15) . . ?
C1 C1 H1 125.8 6 . ?
C2 C1 H1 125.8 . . ?
Fe1 C1 H1 125.8 . . ?
C1 C2 C3 108.6(3) . . ?
C1 C2 Fe1 69.40(17) . . ?
C3 C2 Fe1 69.76(19) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 H2 125.7 . . ?
Fe1 C2 H2 126.7 . . ?
C2 C3 C2 106.0(3) 6 . ?
C2 C3 B1 126.86(17) 6 . ?
C2 C3 B1 126.86(17) . . ?
C2 C3 Fe1 69.25(18) 6 . ?
C2 C3 Fe1 69.25(18) . . ?
B1 C3 Fe1 121.7(3) . . ?
O1 C4 C4 105.08(19) . 6 ?
O1 C4 H4A 110.7 . . ?
C4 C4 H4A 110.7 6 . ?
O1 C4 H4B 110.7 . . ?
C4 C4 H4B 110.7 6 . ?
H4A C4 H4B 108.8 . . ?
O1 B1 O1 113.7(4) . 6 ?
O1 B1 C3 123.15(18) . . ?
O1 B1 C3 123.15(18) 6 . ?
C1 Fe1 C1 40.3(2) . 6 ?
C1 Fe1 C1 180.0(2) . 5 ?
C1 Fe1 C1 139.7(2) 6 5 ?
C1 Fe1 C1 139.7(2) . 2 ?
C1 Fe1 C1 180.0(2) 6 2 ?
C1 Fe1 C1 40.3(2) 5 2 ?
C1 Fe1 C2 139.56(12) . 5 ?
C1 Fe1 C2 112.01(13) 6 5 ?
C1 Fe1 C2 40.44(12) 5 5 ?
C1 Fe1 C2 67.99(13) 2 5 ?
C1 Fe1 C2 40.44(12) . . ?
C1 Fe1 C2 67.99(13) 6 . ?
C1 Fe1 C2 139.56(12) 5 . ?
C1 Fe1 C2 112.01(13) 2 . ?
C2 Fe1 C2 180.00(19) 5 . ?
C1 Fe1 C2 67.99(13) . 6 ?
C1 Fe1 C2 40.44(12) 6 6 ?
C1 Fe1 C2 112.01(13) 5 6 ?
C1 Fe1 C2 139.56(12) 2 6 ?
C2 Fe1 C2 111.85(18) 5 6 ?
C2 Fe1 C2 68.15(18) . 6 ?
C1 Fe1 C2 112.01(13) . 2 ?
C1 Fe1 C2 139.56(12) 6 2 ?
C1 Fe1 C2 67.99(13) 5 2 ?
C1 Fe1 C2 40.44(12) 2 2 ?
C2 Fe1 C2 68.15(18) 5 2 ?
C2 Fe1 C2 111.85(18) . 2 ?
C2 Fe1 C2 180.00(15) 6 2 ?
C1 Fe1 C3 68.84(12) . . ?
C1 Fe1 C3 68.84(12) 6 . ?
C1 Fe1 C3 111.16(12) 5 . ?
C1 Fe1 C3 111.16(12) 2 . ?
C2 Fe1 C3 139.01(10) 5 . ?
C2 Fe1 C3 40.99(10) . . ?
C2 Fe1 C3 40.99(10) 6 . ?
C2 Fe1 C3 139.01(10) 2 . ?
C1 Fe1 C3 111.16(12) . 5 ?
C1 Fe1 C3 111.16(12) 6 5 ?
C1 Fe1 C3 68.84(12) 5 5 ?
C1 Fe1 C3 68.84(12) 2 5 ?
C2 Fe1 C3 40.99(10) 5 5 ?
C2 Fe1 C3 139.01(10) . 5 ?
C2 Fe1 C3 139.01(10) 6 5 ?
C2 Fe1 C3 40.99(10) 2 5 ?
C3 Fe1 C3 180.0(2) . 5 ?
B1 O1 C4 108.1(3) . . ?
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
C1 C1 1.404(7) 6 ?
C1 C2 1.411(4) . ?
C1 Fe1 2.036(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.435(4) . ?
C2 Fe1 2.046(3) . ?
C2 H2 0.9500 . ?
C3 C2 1.435(4) 6 ?
C3 B1 1.538(6) . ?
C3 Fe1 2.053(4) . ?
C4 O1 1.443(4) . ?
C4 C4 1.518(8) 6 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
B1 O1 1.355(3) . ?
B1 O1 1.355(3) 6 ?
Fe1 C1 2.036(3) 6 ?
Fe1 C1 2.036(3) 5 ?
Fe1 C1 2.036(3) 2 ?
Fe1 C2 2.046(3) 5 ?
Fe1 C2 2.046(3) 6 ?
Fe1 C2 2.046(3) 2 ?
Fe1 C3 2.053(4) 5 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C3 -0.7(3) 6 . . . ?
Fe1 C1 C2 C3 58.9(2) . . . . ?
C1 C1 C2 Fe1 -59.61(9) 6 . . . ?
C1 C2 C3 C2 1.1(4) . . . 6 ?
Fe1 C2 C3 C2 59.8(2) . . . 6 ?
C1 C2 C3 B1 -173.4(3) . . . . ?
Fe1 C2 C3 B1 -114.7(4) . . . . ?
C1 C2 C3 Fe1 -58.7(2) . . . . ?
C2 C3 B1 O1 4.0(6) 6 . . . ?
C2 C3 B1 O1 177.4(3) . . . . ?
Fe1 C3 B1 O1 90.7(4) . . . . ?
C2 C3 B1 O1 -177.4(3) 6 . . 6 ?
C2 C3 B1 O1 -4.0(6) . . . 6 ?
Fe1 C3 B1 O1 -90.7(4) . . . 6 ?
C2 C1 Fe1 C1 -119.29(17) . . . 6 ?
C1 C1 Fe1 C1 177(100) 6 . . 5 ?
C2 C1 Fe1 C1 57(42) . . . 5 ?
C1 C1 Fe1 C1 180.0 6 . . 2 ?
C2 C1 Fe1 C1 60.71(17) . . . 2 ?
C1 C1 Fe1 C2 -60.71(17) 6 . . 5 ?
C2 C1 Fe1 C2 180.0 . . . 5 ?
C1 C1 Fe1 C2 119.29(17) 6 . . . ?
C1 C1 Fe1 C2 37.60(10) 6 . . 6 ?
C2 C1 Fe1 C2 -81.7(2) . . . 6 ?
C1 C1 Fe1 C2 -142.40(10) 6 . . 2 ?
C2 C1 Fe1 C2 98.3(2) . . . 2 ?
C1 C1 Fe1 C3 81.83(7) 6 . . . ?
C2 C1 Fe1 C3 -37.46(16) . . . . ?
C1 C1 Fe1 C3 -98.17(7) 6 . . 5 ?
C2 C1 Fe1 C3 142.54(16) . . . 5 ?
C3 C2 Fe1 C1 -120.1(3) . . . . ?
C1 C2 Fe1 C1 37.5(2) . . . 6 ?
C3 C2 Fe1 C1 -82.63(19) . . . 6 ?
C1 C2 Fe1 C1 180.0 . . . 5 ?
C3 C2 Fe1 C1 59.9(3) . . . 5 ?
C1 C2 Fe1 C1 -142.5(2) . . . 2 ?
C3 C2 Fe1 C1 97.37(19) . . . 2 ?
C1 C2 Fe1 C2 -70(15) . . . 5 ?
C3 C2 Fe1 C2 170(15) . . . 5 ?
C1 C2 Fe1 C2 81.26(19) . . . 6 ?
C3 C2 Fe1 C2 -38.88(19) . . . 6 ?
C1 C2 Fe1 C2 -98.74(19) . . . 2 ?
C3 C2 Fe1 C2 141.12(19) . . . 2 ?
C1 C2 Fe1 C3 120.1(3) . . . . ?
C1 C2 Fe1 C3 -59.9(3) . . . 5 ?
C3 C2 Fe1 C3 180.0 . . . 5 ?
C2 C3 Fe1 C1 -80.4(2) 6 . . . ?
C2 C3 Fe1 C1 36.98(19) . . . . ?
B1 C3 Fe1 C1 158.30(11) . . . . ?
C2 C3 Fe1 C1 -36.98(19) 6 . . 6 ?
C2 C3 Fe1 C1 80.4(2) . . . 6 ?
B1 C3 Fe1 C1 -158.30(11) . . . 6 ?
C2 C3 Fe1 C1 99.6(2) 6 . . 5 ?
C2 C3 Fe1 C1 -143.02(19) . . . 5 ?
B1 C3 Fe1 C1 -21.70(11) . . . 5 ?
C2 C3 Fe1 C1 143.02(19) 6 . . 2 ?
C2 C3 Fe1 C1 -99.6(2) . . . 2 ?
B1 C3 Fe1 C1 21.70(11) . . . 2 ?
C2 C3 Fe1 C2 62.7(3) 6 . . 5 ?
C2 C3 Fe1 C2 180.0 . . . 5 ?
B1 C3 Fe1 C2 -58.67(16) . . . 5 ?
C2 C3 Fe1 C2 -117.3(3) 6 . . . ?
B1 C3 Fe1 C2 121.33(16) . . . . ?
C2 C3 Fe1 C2 117.3(3) . . . 6 ?
B1 C3 Fe1 C2 -121.33(16) . . . 6 ?
C2 C3 Fe1 C2 180.0 6 . . 2 ?
C2 C3 Fe1 C2 -62.7(3) . . . 2 ?
B1 C3 Fe1 C2 58.67(16) . . . 2 ?
C2 C3 Fe1 C3 -170(4) 6 . . 5 ?
C2 C3 Fe1 C3 -53(4) . . . 5 ?
B1 C3 Fe1 C3 69(100) . . . 5 ?
O1 B1 O1 C4 0.8(5) 6 . . . ?
C3 B1 O1 C4 179.5(3) . . . . ?
C4 C4 O1 B1 -0.4(3) 6 . . . ?
