#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/39/4323948.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_4323948
loop_
_publ_author_name
'Isak Vernik'
'Dennis V. Stynes'
_publ_contact_author
;
 Dennis V. Stynes
 York University
 North York
 Ontario
 Canada
 M3J 1P3
;
_publ_section_title
;
 Stereochemistry of Boron-Functionalized (Dioximato)iron(II) Complexes.
 Control of Nonbonded Interactions on Soft Conformational Surfaces
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6210
_journal_page_last               6220
_journal_paper_doi               10.1021/ic9602761
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C18 H22 B2 F4 Fe N6 O4'
_chemical_formula_weight         539.89
_chemical_name_common            '[Fe((DMG)BF2)2(PY)2]'
_chemical_name_systematic
; 
 bis(pyridine)bis(dimethylglyoximato(difluoroborato))iron(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.533(5)
_cell_length_b                   13.171(4)
_cell_length_c                   17.059(6)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.523
_cell_measurement_theta_min      6.084
_cell_volume                     2366.6(16)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2theta-theta
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3076
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   psi
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_obs          0.0558
_refine_ls_shift/esd_max         0.069
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0151P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1009
_refine_ls_wR_factor_obs         0.0827
_reflns_number_observed          1836
_reflns_number_total             2885
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            ic9602761_05.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+0.0000P] 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^)+(0.0151P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323948
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe Fe 0.76839(9) 0.14766(7) 0.24015(5) 0.0327(3) Uani 1 d . .
N1 N 0.7464(6) 0.0674(4) 0.1484(3) 0.0356(15) Uani 1 d . .
N2 N 0.9426(6) 0.1249(4) 0.2143(3) 0.037(2) Uani 1 d . .
N3 N 0.7915(6) 0.2193(4) 0.3356(3) 0.035(2) Uani 1 d . .
N4 N 0.5942(5) 0.1634(4) 0.2677(3) 0.041(2) Uani 1 d . .
O1 O 0.6289(5) 0.0316(4) 0.1215(3) 0.044(2) Uani 1 d . .
O2 O 1.0437(4) 0.1578(4) 0.2611(3) 0.0505(14) Uani 1 d . .
O3 O 0.9086(5) 0.2408(4) 0.3693(3) 0.048(2) Uani 1 d . .
O4 O 0.4938(5) 0.1239(4) 0.2253(3) 0.050(2) Uani 1 d . .
C1 C 0.8492(9) 0.0303(7) 0.1145(5) 0.044(2) Uani 1 d . .
C2 C 0.9675(8) 0.0668(6) 0.1542(5) 0.041(2) Uani 1 d . .
C3 C 0.6895(8) 0.2426(6) 0.3762(4) 0.037(2) Uani 1 d . .
C4 C 0.5694(7) 0.2098(6) 0.3360(4) 0.040(2) Uani 1 d . .
C5 C 0.8522(8) -0.0378(6) 0.0437(4) 0.060(3) Uani 1 d . .
H4A H 0.7668(8) -0.0517(6) 0.0271(4) 0.080 Uiso 1 d R .
H5B H 0.8938(8) -0.1004(6) 0.0568(4) 0.080 Uiso 1 d R .
H5C H 0.8975(8) -0.0048(6) 0.0021(4) 0.080 Uiso 1 d R .
C6 C 1.0986(7) 0.0352(7) 0.1280(5) 0.063(3) Uani 1 d . .
H6A H 1.1603(7) 0.0668(7) 0.1615(5) 0.080 Uiso 1 d R .
H6B H 1.1132(7) 0.0558(7) 0.0747(5) 0.080 Uiso 1 d R .
H6C H 1.1062(7) -0.0373(7) 0.1319(5) 0.080 Uiso 1 d R .
C7 C 0.6881(8) 0.3000(6) 0.4529(3) 0.054(2) Uani 1 d . .
H7A H 0.7743(8) 0.3141(6) 0.4674(3) 0.080 Uiso 1 d R .
H7B H 0.6489(8) 0.2590(6) 0.4926(3) 0.080 Uiso 1 d R .
H7C H 0.6423(8) 0.3626(6) 0.4475(3) 0.080 Uiso 1 d R .
C8 C 0.4407(7) 0.2298(7) 0.3687(5) 0.068(3) Uani 1 d . .
H8A H 0.3813(7) 0.2005(7) 0.3325(5) 0.080 Uiso 1 d R .
H8B H 0.4253(7) 0.3014(7) 0.3729(5) 0.080 Uiso 1 d R .
H8C H 0.4304(7) 0.1987(7) 0.4192(5) 0.080 Uiso 1 d R .
B1 B 0.5174(11) 0.0985(8) 0.1384(6) 0.050(3) Uani 1 d . .
B2 B 1.0199(10) 0.2476(9) 0.3116(6) 0.053(3) Uani 1 d . .
F1 F 0.5283(5) 0.1893(4) 0.0962(2) 0.0615(14) Uani 1 d . .
F2 F 1.0020(4) 0.3348(3) 0.2650(3) 0.0647(13) Uani 1 d . .
F3 F 1.1260(4) 0.2546(4) 0.3593(3) 0.079(2) Uani 1 d . .
F4 F 0.4121(4) 0.0418(4) 0.1174(3) 0.070(2) Uani 1 d . .
N5 N 0.7625(6) 0.2812(4) 0.1780(3) 0.0347(15) Uani 1 d . .
C51 C 0.7145(7) 0.3672(5) 0.2081(4) 0.044(2) Uani 1 d . .
H51A H 0.6753(7) 0.3629(5) 0.2588(4) 0.080 Uiso 1 d R .
C52 C 0.7132(9) 0.4600(6) 0.1699(4) 0.065(3) Uani 1 d . .
H52A H 0.6826(9) 0.5196(6) 0.1961(4) 0.080 Uiso 1 d R .
C53 C 0.7566(10) 0.4645(6) 0.0940(5) 0.070(3) Uani 1 d . .
H53A H 0.7564(10) 0.5278(6) 0.0661(5) 0.080 Uiso 1 d R .
C54 C 0.8062(9) 0.3773(6) 0.0619(5) 0.061(3) Uani 1 d . .
H54A H 0.8365(9) 0.3788(6) 0.0088(5) 0.080 Uiso 1 d R .
C55 C 0.8102(8) 0.2873(6) 0.1035(4) 0.048(2) Uani 1 d . .
H55A H 0.8427(8) 0.2269(6) 0.0792(4) 0.080 Uiso 1 d R .
N6 N 0.7706(7) 0.0158(4) 0.3036(3) 0.043(2) Uani 1 d . .
C61 C 0.6816(9) -0.0554(6) 0.2953(5) 0.070(3) Uani 1 d . .
H61A H 0.6151(9) -0.0429(6) 0.2581(5) 0.080 Uiso 1 d R .
C62 C 0.6784(11) -0.1431(8) 0.3390(5) 0.095(4) Uani 1 d . .
H62A H 0.6129(11) -0.1926(8) 0.3308(5) 0.080 Uiso 1 d R .
C63 C 0.7712(12) -0.1638(7) 0.3937(6) 0.089(4) Uani 1 d . .
H63A H 0.7732(12) -0.2262(7) 0.4226(6) 0.080 Uiso 1 d R .
C64 C 0.8605(10) -0.0917(8) 0.4058(5) 0.076(3) Uani 1 d . .
H64A H 0.9230(10) -0.1005(8) 0.4462(5) 0.080 Uiso 1 d R .
C65 C 0.8586(9) -0.0036(7) 0.3581(5) 0.057(3) Uani 1 d . .
H65A H 0.9250(9) 0.0455(7) 0.3650(5) 0.080 Uiso 1 d R .
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe N1 176.1(2) . . ?
N3 Fe N4 81.8(3) . . ?
N1 Fe N4 98.4(3) . . ?
N3 Fe N2 98.8(3) . . ?
N1 Fe N2 80.8(3) . . ?
N4 Fe N2 177.1(3) . . ?
N3 Fe N6 88.1(2) . . ?
N1 Fe N6 88.0(2) . . ?
N4 Fe N6 88.4(3) . . ?
N2 Fe N6 88.8(2) . . ?
N3 Fe N5 91.2(2) . . ?
N1 Fe N5 92.7(2) . . ?
N4 Fe N5 90.3(2) . . ?
N2 Fe N5 92.5(2) . . ?
N6 Fe N5 178.6(2) . . ?
C1 N1 O1 117.1(6) . . ?
C1 N1 Fe 117.7(6) . . ?
O1 N1 Fe 124.3(4) . . ?
C2 N2 O2 118.4(6) . . ?
C2 N2 Fe 117.8(6) . . ?
O2 N2 Fe 123.4(4) . . ?
C3 N3 O3 117.4(5) . . ?
C3 N3 Fe 117.6(5) . . ?
O3 N3 Fe 124.8(4) . . ?
C4 N4 O4 118.5(6) . . ?
C4 N4 Fe 116.8(5) . . ?
O4 N4 Fe 124.5(4) . . ?
N1 O1 B1 115.6(6) . . ?
N2 O2 B2 116.7(6) . . ?
N3 O3 B2 115.1(5) . . ?
N4 O4 B1 117.5(6) . . ?
N1 C1 C2 111.4(7) . . ?
N1 C1 C5 126.1(8) . . ?
C2 C1 C5 122.5(8) . . ?
N2 C2 C1 112.1(7) . . ?
N2 C2 C6 125.3(8) . . ?
C1 C2 C6 122.5(7) . . ?
N3 C3 C4 112.4(6) . . ?
N3 C3 C7 125.5(7) . . ?
C4 C3 C7 122.1(7) . . ?
N4 C4 C8 125.7(8) . . ?
N4 C4 C3 111.3(7) . . ?
C8 C4 C3 123.0(7) . . ?
F4 B1 F1 113.2(8) . . ?
F4 B1 O1 105.1(7) . . ?
F1 B1 O1 109.8(8) . . ?
F4 B1 O4 103.7(8) . . ?
F1 B1 O4 108.8(7) . . ?
O1 B1 O4 116.1(7) . . ?
F3 B2 F2 112.7(8) . . ?
F3 B2 O2 104.9(8) . . ?
F2 B2 O2 110.1(7) . . ?
F3 B2 O3 104.1(7) . . ?
F2 B2 O3 107.9(7) . . ?
O2 B2 O3 117.1(8) . . ?
C51 N5 C55 116.4(6) . . ?
C51 N5 Fe 122.4(4) . . ?
C55 N5 Fe 121.2(5) . . ?
N5 C51 C52 124.6(6) . . ?
C53 C52 C51 118.5(7) . . ?
C52 C53 C54 117.8(7) . . ?
C53 C54 C55 121.5(8) . . ?
N5 B55 C54 121.0(7) . . ?
C61 N6 C65 115.3(7) . . ?
C61 N6 Fe 122.2(6) . . ?
C65 N6 Fe 122.5(6) . . ?
N6 C61 C62 123.4(9) . . ?
C61 C62 C63 121.0(10) . . ?
C64 C63 C62 117.3(9) . . ?
C63 C64 C65 118.5(10) . . ?
N6 C65 C64 124.4(9) . . ?
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
Fe N3 1.898(6) . ?
Fe N1 1.904(5) . ?
Fe N4 1.905(6) . ?
Fe N2 1.911(6) . ?
Fe N6 2.048(6) . ?
Fe N5 2.055(5) . ?
N1 C1 1.321(9) . ?
N1 O1 1.401(7) . ?
N2 C2 1.305(9) . ?
N2 O2 1.400(7) . ?
N3 C3 1.315(9) . ?
N3 O3 1.390(7) . ?
N4 C4 1.341(8) . ?
N4 O4 1.384(7) . ?
O1 B1 1.496(12) . ?
O2 B2 1.485(10) . ?
O3 B2 1.534(11) . ?
O4 B1 1.538(10) . ?
C1 C2 1.498(11) . ?
C1 C5 1.504(11) . ?
C2 C6 1.511(10) . ?
C3 C4 1.501(10) . ?
C3 C7 1.511(9) . ?
C4 C8 1.490(10) . ?
B1 F4 1.385(11) . ?
B1 F1 1.401(11) . ?
B2 F3 1.385(10) . ?
B2 F2 1.409(10) . ?
N5 C51 1.342(8) . ?
N5 C55 1.369(8) . ?
C51 C52 1.386(9) . ?
C52 C53 1.374(10) . ?
C53 C54 1.375(11) . ?
C54 C55 1.383(9) . ?
N6 C61 1.332(9) . ?
N6 C65 1.337(9) . ?
C61 C62 1.375(11) . ?
C62 C63 1.378(13) . ?
C63 C64 1.353(13) . ?
C64 C65 1.417(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135227
