#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:41:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179342 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/39/4323935.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_4323935
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            'C14 H30 B2 F4 Fe N6 O4'
_chemical_formula_weight         499.91
_chemical_name_common            '[Fe((DMG)BF2)2(i-pr-NH2)2]'
_chemical_name_systematic
; 
 bis(isopropylamine)bis(dimethylglyoximato(difluoroborato))iron(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                89.970(10)
_cell_angle_beta                 79.210(10)
_cell_angle_gamma                72.230(10)
_cell_formula_units_Z            2
_cell_length_a                   9.688(2)
_cell_length_b                   10.4640(10)
_cell_length_c                   11.8230(10)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.484
_cell_measurement_theta_min      5.304
_cell_volume                     1119.1(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7609
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   PSI
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       PRISMS
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6532
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_obs          0.0398
_refine_ls_shift/esd_max         -0.410
_refine_ls_shift/esd_mean        0.089
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0549P)²+0.4448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1172
_refine_ls_wR_factor_obs         0.1080
_reflns_number_observed          5493
_reflns_number_total             6532
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            ic9602761_10.cif
_cod_data_source_block           17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.4448P] 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^)+(0.0549P)^2^+0.4448P] 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               4323935
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Fe1 Fe 0.0000 0.0000 0.0000 0.02796(9) Uani 1 d S .
N1 N 0.1848(2) -0.00808(14) 0.03407(13) 0.0333(3) Uani 1 d . .
N2 N 0.0798(2) -0.18835(14) 0.00194(13) 0.0329(3) Uani 1 d . .
O1 O 0.23235(15) 0.10183(14) 0.04642(14) 0.0448(3) Uani 1 d . .
O2 O -0.0008(2) -0.27551(13) -0.00375(14) 0.0443(3) Uani 1 d . .
C1 C 0.2748(2) -0.1272(2) 0.0451(2) 0.0358(3) Uani 1 d . .
C2 C 0.2098(2) -0.2352(2) 0.02894(15) 0.0342(3) Uani 1 d . .
C5 C 0.4239(2) -0.1532(2) 0.0750(2) 0.0515(5) Uani 1 d . .
H5B H 0.4920(2) -0.2279(2) 0.0262(2) 0.080 Uiso 1 d R .
H5A H 0.4653(2) -0.0805(2) 0.0705(2) 0.080 Uiso 1 d R .
H5C H 0.3978(2) -0.1843(2) 0.1500(2) 0.080 Uiso 1 d R .
C6 C 0.2842(2) -0.3799(2) 0.0457(2) 0.0476(5) Uani 1 d . .
H6A H 0.3148(2) -0.3872(2) 0.1188(2) 0.080 Uiso 1 d R .
H6B H 0.3693(2) -0.4160(2) -0.0146(2) 0.080 Uiso 1 d R .
H6C H 0.2177(2) -0.4314(2) 0.0443(2) 0.080 Uiso 1 d R .
B1 B 0.1128(3) 0.2340(2) 0.0776(2) 0.0466(5) Uani 1 d . .
F1 F 0.0397(2) 0.23163(14) 0.19234(12) 0.0596(3) Uani 1 d . .
F4 F 0.1860(2) 0.32800(14) 0.0689(2) 0.0743(5) Uani 1 d . .
N5 N 0.0705(2) -0.0022(2) -0.17598(13) 0.0383(3) Uani 1 d . .
H5NA H 0.0345(2) 0.0783(2) -0.19522(13) 0.058(7) Uiso 1 d R .
H5NB H 0.0325(2) -0.0515(2) -0.20241(13) 0.064(8) Uiso 1 d R .
C50 C 0.2255(2) -0.0590(2) -0.2407(2) 0.0440(4) Uani 1 d . .
H50A H 0.2699(2) -0.1333(2) -0.2009(2) 0.049 Uiso 1 d R .
C51 C 0.2271(4) -0.1047(3) -0.3629(2) 0.0763(8) Uani 1 d . .
H51A H 0.3267(4) -0.1414(3) -0.4054(2) 0.080 Uiso 1 d R .
H51B H 0.1729(4) -0.0294(3) -0.3998(2) 0.080 Uiso 1 d R .
H51C H 0.1762(4) -0.1707(3) -0.3589(2) 0.080 Uiso 1 d R .
C52 C 0.3044(3) 0.0443(3) -0.2418(3) 0.0736(8) Uani 1 d . .
H52I H 0.4024(3) 0.0081(3) -0.2871(3) 0.080 Uiso 1 d R .
H52G H 0.2524(3) 0.1232(3) -0.2760(3) 0.080 Uiso 1 d R .
H52H H 0.3113(3) 0.0685(3) -0.1652(3) 0.080 Uiso 1 d R .
Fe1A Fe 0.0000 0.5000 0.5000 0.03099(9) Uani 1 d S .
N1A N 0.0623(2) 0.31075(15) 0.47805(13) 0.0375(3) Uani 1 d . .
N2A N 0.1751(2) 0.4772(2) 0.39076(13) 0.0369(3) Uani 1 d . .
O1A O -0.0221(2) 0.23165(14) 0.52540(13) 0.0486(3) Uani 1 d . .
O2A O 0.2329(2) 0.57966(14) 0.35623(13) 0.0461(3) Uani 1 d . .
C1A C 0.1805(2) 0.2550(2) 0.4010(2) 0.0406(4) Uani 1 d . .
C2A C 0.2505(2) 0.3551(2) 0.3499(2) 0.0406(4) Uani 1 d . .
C5A C 0.2400(3) 0.1082(2) 0.3656(2) 0.0548(5) Uani 1 d . .
H5AC H 0.2654(3) 0.0960(2) 0.2830(2) 0.080 Uiso 1 d R .
H5AB H 0.1668(3) 0.0656(2) 0.3944(2) 0.080 Uiso 1 d R .
H5AA H 0.3267(3) 0.0696(2) 0.3975(2) 0.080 Uiso 1 d R .
C6A C 0.3917(3) 0.3193(3) 0.2625(2) 0.0573(6) Uani 1 d . .
H6AB H 0.3987(3) 0.2447(3) 0.2121(2) 0.080 Uiso 1 d R .
H6AC H 0.4754(3) 0.2957(3) 0.2995(2) 0.080 Uiso 1 d R .
H6AA H 0.3879(3) 0.3981(3) 0.2201(2) 0.080 Uiso 1 d R .
B1A B 0.1203(3) 0.7150(2) 0.3613(2) 0.0456(5) Uani 1 d . .
F1A F 0.0315(2) 0.71319(14) 0.28031(11) 0.0562(3) Uani 1 d . .
F4A F 0.1995(2) 0.80300(15) 0.33189(14) 0.0693(4) Uani 1 d . .
N5A N 0.1031(2) 0.4976(2) 0.63814(15) 0.0484(4) Uani 1 d D .
H5AF H 0.0386(2) 0.4849(2) 0.69914(15) 0.080 Uiso 0.50 d PR .
H5AG H 0.1035(2) 0.5827(2) 0.64806(15) 0.080 Uiso 0.50 d PR .
H5AD H 0.0801(2) 0.4341(2) 0.68233(15) 0.080 Uiso 0.50 d PR .
H5AE H 0.0537(2) 0.5765(2) 0.67819(15) 0.080 Uiso 0.50 d PR .
C50A C 0.2618(2) 0.4774(5) 0.6397(4) 0.0607(14) Uani 0.50 d PD .
H50B H 0.2861(2) 0.5454(5) 0.5929(4) 0.080 Uiso 0.50 d PR .
C51A C 0.3798(6) 0.3480(6) 0.5921(6) 0.084(2) Uani 0.50 d PD .
H51D H 0.3678(6) 0.3251(6) 0.5167(6) 0.080 Uiso 0.50 d PR .
H51E H 0.4755(6) 0.3591(6) 0.5870(6) 0.080 Uiso 0.50 d PR .
H51F H 0.3713(6) 0.2773(6) 0.6421(6) 0.080 Uiso 0.50 d PR .
C52A C 0.2845(8) 0.5096(9) 0.7582(5) 0.100(3) Uani 0.50 d PD .
H52A H 0.2108(8) 0.5918(9) 0.7911(5) 0.080 Uiso 0.50 d PR .
H52B H 0.2767(8) 0.4377(9) 0.8069(5) 0.080 Uiso 0.50 d PR .
H52C H 0.3809(8) 0.5195(9) 0.7518(5) 0.080 Uiso 0.50 d PR .
C50B C 0.2502(3) 0.4133(4) 0.6567(3) 0.0505(11) Uani 0.50 d PD .
H50C H 0.2717(3) 0.3234(4) 0.6249(3) 0.080 Uiso 0.50 d PR .
C51B C 0.3630(8) 0.4758(10) 0.5959(7) 0.106(3) Uani 0.50 d PD .
H51G H 0.3634(8) 0.4741(10) 0.5147(7) 0.080 Uiso 0.50 d PR .
H51H H 0.3377(8) 0.5672(10) 0.6255(7) 0.080 Uiso 0.50 d PR .
H51I H 0.4593(8) 0.4262(10) 0.6089(7) 0.080 Uiso 0.50 d PR .
C52B C 0.2414(7) 0.4103(6) 0.7855(3) 0.0667(14) Uani 0.50 d PD .
H52D H 0.1688(7) 0.3696(6) 0.8205(3) 0.080 Uiso 0.50 d PR .
H52E H 0.3364(7) 0.3600(6) 0.8005(3) 0.080 Uiso 0.50 d PR .
H52F H 0.2147(7) 0.5010(6) 0.8171(3) 0.080 Uiso 0.50 d PR .
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'
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
N1 Fe1 N1 180.0 2 . ?
N1 Fe1 N2 81.44(6) 2 2 ?
N1 Fe1 N2 98.56(6) . 2 ?
N1 Fe1 N2 98.56(6) 2 . ?
N1 Fe1 N2 81.44(6) . . ?
N2 Fe1 N2 180.0 2 . ?
N1 Fe1 N5 85.73(6) 2 . ?
N1 Fe1 N5 94.27(6) . . ?
N2 Fe1 N5 87.25(6) 2 . ?
N2 Fe1 N5 92.75(6) . . ?
N1 Fe1 N5 94.27(6) 2 2 ?
N1 Fe1 N5 85.73(6) . 2 ?
N2 Fe1 N5 92.75(6) 2 2 ?
N2 Fe1 N5 87.25(6) . 2 ?
N5 Fe1 N5 180.0 . 2 ?
C1 N1 O1 117.97(14) . . ?
C1 N1 Fe1 117.16(12) . . ?
O1 N1 Fe1 124.86(11) . . ?
C2 N2 O2 118.36(14) . . ?
C2 N2 Fe1 117.21(12) . . ?
O2 N2 Fe1 123.44(11) . . ?
N1 O1 B1 115.72(14) . . ?
N2 O2 B1 114.59(14) . 2 ?
N1 C1 C2 112.05(15) . . ?
N1 C1 C5 124.8(2) . . ?
C2 C1 C5 123.1(2) . . ?
N2 C2 C1 112.00(14) . . ?
N2 C2 C6 124.8(2) . . ?
C1 C2 C6 123.2(2) . . ?
F4 B1 F1 110.9(2) . . ?
F4 B1 O2 106.6(2) . 2 ?
F1 B1 O2 108.7(2) . 2 ?
F4 B1 O1 104.8(2) . . ?
F1 B1 O1 108.0(2) . . ?
O2 B1 O1 117.8(2) 2 . ?
C50 N5 Fe1 126.19(12) . . ?
N5 C50 C52 109.8(2) . . ?
N5 C50 C51 110.3(2) . . ?
C52 C50 C51 110.6(2) . . ?
N2A Fe1A N2A 180.0 . 2_566 ?
N2A Fe1A N1A 81.32(7) . . ?
N2A Fe1A N1A 98.68(7) 2_566 . ?
N2A Fe1A N1A 98.68(7) . 2_566 ?
N2A Fe1A N1A 81.32(7) 2_566 2_566 ?
N1A Fe1A N1A 180.0 . 2_566 ?
N2A Fe1A N5A 86.76(7) . 2_566 ?
N2A Fe1A N5A 93.24(7) 2_566 2_566 ?
N1A Fe1A N5A 86.41(7) . 2_566 ?
N1A Fe1A N5A 93.59(7) 2_566 2_566 ?
N2A Fe1A N5A 93.24(7) . . ?
N2A Fe1A N5A 86.76(7) 2_566 . ?
N1A Fe1A N5A 93.59(7) . . ?
N1A Fe1A N5A 86.41(7) 2_566 . ?
N5A Fe1A N5A 180.0 2_566 . ?
C1A N1A O1A 118.2(2) . . ?
C1A N1A Fe1A 117.36(13) . . ?
O1A N1A Fe1A 123.61(12) . . ?
C2A N2A O2A 118.1(2) . . ?
C2A N2A Fe1A 117.30(13) . . ?
O2A N2A Fe1A 124.45(12) . . ?
N1A O1A B1A 114.82(14) . 2_566 ?
N2A O2A B1A 114.53(15) . . ?
N1A C1A C2A 111.8(2) . . ?
N1A C1A C5A 124.9(2) . . ?
C2A C1A C5A 123.3(2) . . ?
N2A C2A C1A 112.1(2) . . ?
N2A C2A C6A 124.2(2) . . ?
C1A C2A C6A 123.7(2) . . ?
F4A B1A F1A 110.4(2) . . ?
F4A B1A O1A 106.0(2) . 2_566 ?
F1A B1A O1A 108.4(2) . 2_566 ?
F4A B1A O2A 105.5(2) . . ?
F1A B1A O2A 108.7(2) . . ?
O1A B1A O2A 117.6(2) 2_566 . ?
C50B N5A C50A 28.6(2) . . ?
C50B N5A Fe1A 130.7(2) . . ?
C50A N5A Fe1A 129.8(2) . . ?
C50B C50A C51B 118.4(7) . . ?
C50B C50A N5A 75.4(2) . . ?
C51B C50A N5A 148.2(6) . . ?
C50B C50A C51A 61.2(5) . . ?
C51B C50A C51A 58.0(6) . . ?
N5A C50A C51A 121.3(4) . . ?
C50B C50A C52A 92.4(7) . . ?
C51B C50A C52A 96.7(6) . . ?
N5A C50A C52A 111.9(4) . . ?
C51A C50A C52A 107.7(4) . . ?
C50B C50A C52B 51.0(5) . . ?
C51B C50A C52B 120.1(5) . . ?
N5A C50A C52B 91.2(3) . . ?
C51A C50A C52B 90.4(4) . . ?
C52A C50A C52B 42.1(4) . . ?
C51B C51A C50B 70.4(3) . . ?
C51B C51A C50A 41.6(3) . . ?
C50B C51A C50A 29.2(2) . . ?
C52B C52A C50A 83.9(5) . . ?
C52B C52A C50B 58.9(3) . . ?
C50A C52A C50B 25.4(2) . . ?
C52B C52A C51B 103.7(5) . . ?
C50A C52A C51B 31.7(2) . . ?
C50B C52A C51B 48.8(2) . . ?
C50A C50B C51A 89.7(5) . . ?
C50A C50B N5A 76.02(15) . . ?
C51A C50B N5A 137.1(4) . . ?
C50A C50B C52B 106.7(6) . . ?
C51A C50B C52B 116.0(4) . . ?
N5A C50B C52B 106.9(3) . . ?
C50A C50B C51B 36.3(5) . . ?
C51A C50B C51B 54.0(5) . . ?
N5A C50B C51B 107.3(4) . . ?
C52B C50B C51B 113.6(5) . . ?
C50A C50B C52A 62.1(5) . . ?
C51A C50B C52A 106.4(4) . . ?
N5A C50B C52A 102.1(3) . . ?
C52B C50B C52A 45.3(4) . . ?
C51B C50B C52A 72.8(5) . . ?
C50A C51B C51A 80.4(5) . . ?
C50A C51B C50B 25.3(3) . . ?
C51A C51B C50B 55.5(3) . . ?
C50A C51B C52A 51.6(5) . . ?
C51A C51B C52A 96.8(5) . . ?
C50B C51B C52A 58.4(4) . . ?
C52A C52B C50B 75.8(4) . . ?
C52A C52B C50A 54.0(3) . . ?
C50B C52B C50A 22.2(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
Fe1 N1 1.8846(14) 2 ?
Fe1 N1 1.8846(14) . ?
Fe1 N2 1.8866(14) 2 ?
Fe1 N2 1.8866(14) . ?
Fe1 N5 2.063(2) . ?
Fe1 N5 2.063(2) 2 ?
N1 C1 1.307(2) . ?
N1 O1 1.380(2) . ?
N2 C2 1.304(2) . ?
N2 O2 1.379(2) . ?
O1 B1 1.500(3) . ?
O2 B1 1.482(3) 2 ?
C1 C2 1.480(3) . ?
C1 C5 1.496(2) . ?
C2 C6 1.497(2) . ?
B1 F4 1.371(3) . ?
B1 F1 1.412(3) . ?
B1 O2 1.482(3) 2 ?
N5 C50 1.490(2) . ?
C50 C52 1.502(3) . ?
C50 C51 1.518(3) . ?
Fe1A N2A 1.880(2) . ?
Fe1A N2A 1.880(2) 2_566 ?
Fe1A N1A 1.8883(15) . ?
Fe1A N1A 1.8883(15) 2_566 ?
Fe1A N5A 2.064(2) 2_566 ?
Fe1A N5A 2.064(2) . ?
N1A C1A 1.298(2) . ?
N1A O1A 1.382(2) . ?
N2A C2A 1.303(2) . ?
N2A O2A 1.383(2) . ?
O1A B1A 1.487(3) 2_566 ?
O2A B1A 1.494(3) . ?
C1A C2A 1.483(3) . ?
C1A C5A 1.495(3) . ?
C2A C6A 1.496(3) . ?
B1A F4A 1.374(3) . ?
B1A F1A 1.406(3) . ?
B1A O1A 1.487(3) 2_566 ?
N5A C50B 1.4864(10) . ?
N5A C50A 1.4904(11) . ?
C50A C50B 0.735(6) . ?
C50A C51B 1.015(6) . ?
C50A C51A 1.508(2) . ?
C50A C52A 1.512(2) . ?
C50A C52B 1.859(7) . ?
C51A C51B 1.297(10) . ?
C51A C50B 1.321(6) . ?
C52A C52B 1.254(10) . ?
C52A C50B 1.709(7) . ?
C52A C51B 1.917(10) . ?
C50B C52B 1.509(2) . ?
C50B C51B 1.510(2) . ?
