#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:41:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179342 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/39/4323932.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_4323932
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            'C40 H38 B2 Fe N8 O4'
_chemical_formula_weight         772.25
_chemical_name_common            '[Fe((DMG)BPh2)2(CH3CN)2].2CH3CN'
_chemical_name_systematic
; 
 bis(acetonitrile)bis(dimethylglyoximato(diphenylborato))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                106.06
_cell_angle_beta                 103.71
_cell_angle_gamma                97.38
_cell_formula_units_Z            1
_cell_length_a                   8.6410(10)
_cell_length_b                   8.950(4)
_cell_length_c                   14.277(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.404
_cell_measurement_theta_min      4.486
_cell_volume                     1008.3(5)
_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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4290
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   psi
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       plate
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_obs          0.0788
_refine_ls_shift/esd_max         0.225
_refine_ls_shift/esd_mean        0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1384P)²+0.2226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2607
_refine_ls_wR_factor_obs         0.1948
_reflns_number_observed          2042
_reflns_number_total             3525
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            ic9602761_07.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1384P)^2^+0.2226P] 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^)+(0.1384P)^2^+0.2226P] 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               4323932
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
Fe Fe 0.0000 0.0000 0.0000 0.0387(5) Uani 1 d S .
N1 N 0.2298(6) 0.0490(6) 0.0597(3) 0.0380(12) Uani 1 d . .
N2 N 0.0533(6) 0.1732(6) -0.0463(4) 0.0435(13) Uani 1 d . .
O1 O 0.3120(5) -0.0427(5) 0.1079(3) 0.0452(11) Uani 1 d . .
O2 O -0.0609(5) 0.2422(5) -0.0922(3) 0.0454(11) Uani 1 d . .
C1 C 0.3114(8) 0.1675(7) 0.0416(4) 0.0423(15) Uani 1 d . .
C2 C 0.2047(8) 0.2446(8) -0.0168(4) 0.047(2) Uani 1 d . .
C5 C 0.4929(8) 0.2109(9) 0.0730(6) 0.063(2) Uani 1 d . .
H5A H 0.5360(8) 0.1446(9) 0.1109(6) 0.080 Uiso 1 d R .
H5B H 0.5309(8) 0.1955(9) 0.0138(6) 0.080 Uiso 1 d R .
H5C H 0.5286(8) 0.3202(9) 0.1149(6) 0.080 Uiso 1 d R .
C6 C 0.2673(9) 0.3907(8) -0.0389(5) 0.060(2) Uani 1 d . .
H6A H 0.1772(9) 0.4204(8) -0.0783(5) 0.080 Uiso 1 d R .
H6B H 0.3190(9) 0.4759(8) 0.0234(5) 0.080 Uiso 1 d R .
H6C H 0.3443(9) 0.3692(8) -0.0770(5) 0.080 Uiso 1 d R .
B1 B 0.2158(9) -0.1252(8) 0.1626(5) 0.044(2) Uani 1 d . .
C10 C 0.1812(8) -0.0048(8) 0.2562(4) 0.045(2) Uani 1 d . .
C11 C 0.2902(9) 0.1396(8) 0.3143(5) 0.055(2) Uani 1 d . .
H11A H 0.3841(9) 0.1676(8) 0.2929(5) 0.080 Uiso 1 d R .
C12 C 0.2663(11) 0.2402(9) 0.4000(6) 0.066(2) Uani 1 d . .
H12A H 0.3429(11) 0.3385(9) 0.4377(6) 0.080 Uiso 1 d R .
C13 C 0.1314(12) 0.2019(10) 0.4320(6) 0.073(2) Uani 1 d . .
H13A H 0.1141(12) 0.2721(10) 0.4912(6) 0.080 Uiso 1 d R .
C14 C 0.0220(11) 0.0614(11) 0.3771(6) 0.074(2) Uani 1 d . .
H14A H -0.0719(11) 0.0334(11) 0.3985(6) 0.080 Uiso 1 d R .
C15 C 0.0481(9) -0.0394(10) 0.2917(5) 0.064(2) Uani 1 d . .
H15A H -0.0285(9) -0.1377(10) 0.2539(5) 0.080 Uiso 1 d R .
C40 C 0.3339(8) -0.2374(7) 0.2035(5) 0.044(2) Uani 1 d . .
C41 C 0.2704(10) -0.3847(8) 0.2080(6) 0.063(2) Uani 1 d . .
H41A H 0.1549(10) -0.4247(8) 0.1807(6) 0.080 Uiso 1 d R .
C42 C 0.3654(12) -0.4718(10) 0.2517(6) 0.075(2) Uani 1 d . .
H42A H 0.3177(12) -0.5723(10) 0.2553(6) 0.080 Uiso 1 d R .
C43 C 0.5308(11) -0.4174(11) 0.2925(6) 0.075(2) Uani 1 d . .
H43A H 0.5986(11) -0.4779(11) 0.3234(6) 0.080 Uiso 1 d R .
C44 C 0.5995(10) -0.2739(10) 0.2866(6) 0.068(2) Uani 1 d . .
H44A H 0.7149(10) -0.2340(10) 0.3139(6) 0.080 Uiso 1 d R .
C45 C 0.5012(9) -0.1851(9) 0.2428(5) 0.061(2) Uani 1 d . .
H45A H 0.5489(9) -0.0846(9) 0.2393(5) 0.080 Uiso 1 d R .
N5 N 0.0360(6) -0.1540(6) -0.1136(4) 0.0432(13) Uani 1 d . .
C50 C 0.0584(8) -0.2501(9) -0.1758(5) 0.055(2) Uani 1 d . .
C51 C 0.0855(10) -0.3751(10) -0.2569(6) 0.076(2) Uani 1 d . .
H51A H 0.1680(10) -0.3344(10) -0.2834(6) 0.080 Uiso 1 d R .
H51B H -0.0130(10) -0.4222(10) -0.3114(6) 0.080 Uiso 1 d R .
H51C H 0.1198(10) -0.4505(10) -0.2253(6) 0.080 Uiso 1 d R .
C1S C 0.6648(16) 0.1515(15) 0.5212(8) 0.116(4) Uani 1 d . .
C2S C 0.7191(15) 0.2746(14) 0.4841(9) 0.096(3) Uani 1 d . .
N1S N 0.7563(17) 0.3711(15) 0.4551(11) 0.163(5) Uani 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'
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'
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
N2 Fe N2 180.0 2 . ?
N2 Fe N1 98.6(2) 2 . ?
N2 Fe N1 81.4(2) . . ?
N2 Fe N1 81.4(2) 2 2 ?
N2 Fe N1 98.6(2) . 2 ?
N1 Fe N1 180.0 . 2 ?
N2 Fe N5 93.6(2) 2 2 ?
N2 Fe N5 86.4(2) . 2 ?
N1 Fe N5 92.9(2) . 2 ?
N1 Fe N5 87.1(2) 2 2 ?
N2 Fe N5 86.4(2) 2 . ?
N2 Fe N5 93.6(2) . . ?
N1 Fe N5 87.1(2) . . ?
N1 Fe N5 92.9(2) 2 . ?
N5 Fe N5 180.0 2 . ?
C1 N1 O1 120.0(5) . . ?
C1 N1 Fe 115.9(4) . . ?
O1 N1 Fe 123.7(4) . . ?
C2 N2 O2 118.8(5) . . ?
C2 N2 Fe 117.0(4) . . ?
O2 N2 Fe 123.0(4) . . ?
N1 O1 B1 114.2(4) . . ?
N2 O2 B1 114.0(4) . 2 ?
N1 C1 C2 112.5(5) . . ?
N1 C1 C5 123.0(6) . . ?
C2 C1 C4 124.5(6) . . ?
N2 C2 C1 113.1(6) . . ?
N2 C2 C6 124.5(6) . . ?
C1 C2 C6 122.5(6) . . ?
O1 B1 O2 113.7(5) . 2 ?
O1 B1 C10 113.0(5) . . ?
O2 B1 C10 111.6(6) 2 . ?
O1 B1 C40 103.9(5) . . ?
O2 B1 C40 104.3(5) 2 . ?
C10 B1 C40 109.6(5) . . ?
C15 C10 C11 115.2(6) . . ?
C15 C10 B1 122.8(6) . . ?
C11 C10 B1 121.9(6) . . ?
C12 C11 C10 122.2(7) . . ?
C11 C12 C13 120.7(7) . . ?
C14 C13 C12 118.7(7) . . ?
C13 C14 C15 120.0(8) . . ?
C14 C15 C10 123.2(7) . . ?
C41 C40 C45 116.2(6) . . ?
C41 C40 B1 121.7(6) . . ?
C45 C40 B1 121.9(6) . . ?
C42 C41 C40 122.3(8) . . ?
C41 C42 C43 121.0(8) . . ?
C42 C43 C44 118.5(7) . . ?
C43 C44 C45 120.1(8) . . ?
C40 C45 C44 121.8(7) . . ?
C50 N5 Fe 175.4(5) . . ?
N5 C50 C51 179.4(8) . . ?
N1S C2S C1S 177.7(15) . . ?
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 N2 1.893(5) 2 ?
Fe N2 1.893(5) . ?
Fe N1 1.905(5) . ?
Fe N1 1.905(5) 2 ?
Fe N5 1.934(6) 2 ?
Fe N5 1.934(6) . ?
N1 C1 1.318(7) . ?
N1 O1 1.371(6) . ?
N2 C2 1.292(8) . ?
N2 O2 1.363(6) . ?
O1 B1 1.522(8) . ?
O2 B1 1.523(8) 2 ?
C1 C2 1.463(9) . ?
C1 C5 1.491(9) . ?
C2 C6 1.493(9) . ?
B1 O2 1.523(8) 2 ?
B1 C10 1.585(9) . ?
B1 C40 1.642(9) . ?
C10 C15 1.395(9) . ?
C10 C11 1.403(9) . ?
C11 C12 1.381(9) . ?
C12 C13 1.387(12) . ?
C13 C14 1.373(11) . ?
C14 C15 1.388(10) . ?
C40 C41 1.386(9) . ?
C40 C45 1.386(10) . ?
C41 C42 1.365(10) . ?
C42 C43 1.375(12) . ?
C43 C44 1.377(11) . ?
C44 C45 1.393(10) . ?
N5 C50 1.126(8) . ?
C50 C51 1.458(10) . ?
C1S C2S 1.42(2) . ?
C2S N1S 1.100(13) . ?
