#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/96/7009669.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_7009669
loop_
_publ_author_name
'Rettig, Steven J.'
'Sánchez, Victor'
'Storr, Alan'
'Thompson, Robert C.'
'Trotter, James'
_publ_section_title
;
 Polybis(4-azabenzimidazolato)-iron(II) and -cobalt(II). 3-D single
 diamond-like framework materials which exhibit spin canting and
 ferromagnetic ordering at low temperatures †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3931
_journal_paper_doi               10.1039/b002574g
_journal_year                    2000
_chemical_formula_moiety         'C12 H8 Fe N6 '
_chemical_formula_sum            'C12 H8 Fe N6'
_chemical_formula_weight         292.08
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             19100-03-31
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.655(2)
_cell_length_b                   10.3403(6)
_cell_length_c                   12.4671(7)
_cell_measurement_reflns_used    6830
_cell_measurement_temperature    180.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     1244.7(3)
_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      180.2
_diffrn_detector_area_resol_mean 11.76
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05993
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11118
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             592.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.92
_refine_diff_density_min         -1.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.215
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.0150
_refine_ls_shift/su_mean         0.1210
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0546
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                3212
_reflns_number_total             3233
_reflns_threshold_expression     I>0.00σ(I)
_cod_data_source_file            b002574g.txt
_cod_data_source_block           as154/V-55
_cod_original_cell_volume        1244.6(2)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C12 H8 Fe N6 '
_cod_database_code               7009669
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2-x,   -y,1/2+z'
'1/2+x,1/2-y,   -z'
'   -x,1/2+y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Fe(1) 0.44858(5) 0.67069(5) 0.63145(4) 0.02072(11) 1.000 . Uani d ?
N(1) 0.5748(3) 0.6915(3) 0.5023(2) 0.0243(9) 1.000 . Uani d ?
N(2) 0.7590(3) 0.7489(3) 0.3987(2) 0.0255(9) 1.000 . Uani d ?
N(3) 0.4435(3) 0.5752(3) 0.3673(3) 0.0427(10) 1.000 . Uani d ?
N(4) 0.5375(3) 0.7927(3) 0.7404(2) 0.0246(9) 1.000 . Uani d ?
N(5) 0.5755(3) 0.9817(3) 0.8273(2) 0.0238(9) 1.000 . Uani d ?
N(6) 0.6900(3) 0.6557(3) 0.8461(3) 0.0441(11) 1.000 . Uani d ?
C(1) 0.6975(4) 0.7511(4) 0.4960(4) 0.0260(10) 1.000 . Uani d ?
C(2) 0.6657(3) 0.6819(4) 0.3345(3) 0.0248(10) 1.000 . Uani d ?
C(3) 0.6706(4) 0.6447(4) 0.2289(3) 0.0372(13) 1.000 . Uani d ?
C(4) 0.5580(6) 0.5722(5) 0.1948(3) 0.058(2) 1.000 . Uani d ?
C(5) 0.4517(5) 0.5384(4) 0.2622(4) 0.055(2) 1.000 . Uani d ?
C(6) 0.5535(4) 0.6460(3) 0.3985(2) 0.0242(10) 1.000 . Uani d ?
C(7) 0.5118(4) 0.9167(4) 0.7459(3) 0.0227(10) 1.000 . Uani d ?
C(8) 0.6553(3) 0.8868(3) 0.8764(3) 0.0216(10) 1.000 . Uani d ?
C(9) 0.7469(4) 0.8906(4) 0.9621(3) 0.0284(12) 1.000 . Uani d ?
C(10) 0.8095(4) 0.7758(5) 0.9855(4) 0.0446(15) 1.000 . Uani d ?
C(11) 0.7795(4) 0.6619(5) 0.9273(3) 0.0506(15) 1.000 . Uani d ?
C(12) 0.6329(4) 0.7693(4) 0.8229(3) 0.0246(11) 1.000 . Uani d ?
H(1) 0.7401 0.7936 0.5581 0.031 1.000 . Uiso c ?
H(2) 0.7475 0.6676 0.1813 0.045 1.000 . Uiso c ?
H(3) 0.5543 0.5439 0.1198 0.070 1.000 . Uiso c ?
H(4) 0.3770 0.4847 0.2332 0.066 1.000 . Uiso c ?
H(5) 0.4505 0.9603 0.6946 0.027 1.000 . Uiso c ?
H(6) 0.7652 0.9699 1.0028 0.034 1.000 . Uiso c ?
H(7) 0.8770 0.7722 1.0442 0.054 1.000 . Uiso c ?
H(8) 0.8276 0.5823 0.9481 0.061 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 48 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 32 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Fe 0 4 0.301 0.845
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 24 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Fe(1) N(2) 110.39(11) . . 3_466 yes
N(1) Fe(1) N(4) 102.10(11) . . . yes
N(1) Fe(1) N(5) 111.76(11) . . 4_646 yes
N(2) Fe(1) N(4) 104.31(11) 3_466 . . yes
N(2) Fe(1) N(5) 109.55(11) 3_466 . 4_646 yes
N(4) Fe(1) N(5) 118.24(11) . . 4_646 yes
Fe(1) N(1) C(1) 128.8(3) . . . yes
Fe(1) N(1) C(6) 127.8(2) . . . yes
C(1) N(1) C(6) 103.4(3) . . . yes
Fe(1) N(2) C(1) 123.5(2) 3_566 . . yes
Fe(1) N(2) C(2) 132.6(2) 3_566 . . yes
C(1) N(2) C(2) 104.0(3) . . . yes
C(5) N(3) C(6) 112.5(4) . . . yes
Fe(1) N(4) C(7) 124.1(3) . . . yes
Fe(1) N(4) C(12) 131.1(2) . . . yes
C(7) N(4) C(12) 104.9(3) . . . yes
Fe(1) N(5) C(7) 127.6(2) 4_656 . . yes
Fe(1) N(5) C(8) 129.1(2) 4_656 . . yes
C(7) N(5) C(8) 103.3(3) . . . yes
C(11) N(6) C(12) 113.0(4) . . . yes
N(1) C(1) N(2) 115.7(3) . . . yes
N(1) C(1) H(1) 122.1 . . . no
N(2) C(1) H(1) 122.1 . . . no
N(2) C(2) C(3) 132.1(3) . . . yes
N(2) C(2) C(6) 107.8(3) . . . yes
C(3) C(2) C(6) 120.0(3) . . . yes
C(2) C(3) C(4) 114.8(4) . . . yes
C(2) C(3) H(2) 122.6 . . . no
C(4) C(3) H(2) 122.6 . . . no
C(3) C(4) C(5) 122.4(4) . . . yes
C(3) C(4) H(3) 118.8 . . . no
C(5) C(4) H(3) 118.8 . . . no
N(3) C(5) C(4) 124.0(4) . . . yes
N(3) C(5) H(4) 118.0 . . . no
C(4) C(5) H(4) 118.0 . . . no
N(1) C(6) N(3) 124.6(3) . . . yes
N(1) C(6) C(2) 109.1(3) . . . yes
N(3) C(6) C(2) 126.2(3) . . . yes
N(4) C(7) N(5) 115.8(3) . . . yes
N(4) C(7) H(5) 122.1 . . . no
N(5) C(7) H(5) 122.1 . . . no
N(5) C(8) C(9) 132.2(4) . . . yes
N(5) C(8) C(12) 108.5(3) . . . yes
C(9) C(8) C(12) 119.3(3) . . . yes
C(8) C(9) C(10) 115.0(3) . . . yes
C(8) C(9) H(6) 122.5 . . . no
C(10) C(9) H(6) 122.5 . . . no
C(9) C(10) C(11) 121.6(4) . . . yes
C(9) C(10) H(7) 119.2 . . . no
C(11) C(10) H(7) 119.2 . . . no
N(6) C(11) C(10) 124.3(4) . . . yes
N(6) C(11) H(8) 117.8 . . . no
C(10) C(11) H(8) 117.8 . . . no
N(4) C(12) N(6) 125.8(4) . . . yes
N(4) C(12) C(8) 107.5(3) . . . yes
N(6) C(12) C(8) 126.7(3) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe(1) N(1) 2.030(3) . . yes
Fe(1) N(2) 2.046(3) . 3_466 yes
Fe(1) N(4) 2.044(3) . . yes
Fe(1) N(5) 2.034(3) . 4_646 yes
N(1) C(1) 1.338(4) . . yes
N(1) C(6) 1.392(3) . . yes
N(2) C(1) 1.351(5) . . yes
N(2) C(2) 1.389(4) . . yes
N(3) C(5) 1.367(5) . . yes
N(3) C(6) 1.347(4) . . yes
N(4) C(7) 1.308(5) . . yes
N(4) C(12) 1.401(4) . . yes
N(5) C(7) 1.364(4) . . yes
N(5) C(8) 1.390(4) . . yes
N(6) C(11) 1.332(5) . . yes
N(6) C(12) 1.330(4) . . yes
C(1) H(1) 0.98 . . no
C(2) C(3) 1.372(4) . . yes
C(2) C(6) 1.396(4) . . yes
C(3) C(4) 1.387(5) . . yes
C(3) H(2) 0.98 . . no
C(4) C(5) 1.371(6) . . yes
C(4) H(3) 0.98 . . no
C(5) H(4) 0.98 . . no
C(7) H(5) 0.98 . . no
C(8) C(9) 1.388(5) . . yes
C(8) C(12) 1.403(4) . . yes
C(9) C(10) 1.364(5) . . yes
C(9) H(6) 0.98 . . no
C(10) C(11) 1.413(6) . . yes
C(10) H(7) 0.98 . . no
C(11) H(8) 0.98 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N(2) N(4) 3.229(4) . 3_566 no
N(2) N(5) 3.333(4) . 2_674 no
N(2) C(7) 3.484(5) . 3_566 no
C(3) C(7) 3.370(5) . 3_566 no
C(3) C(10) 3.583(6) . 1_554 no
C(6) C(11) 3.587(6) . 2_664 no
Fe(1) N(1) 2.030(3) . . no
Fe(1) N(2) 2.046(3) . 3_466 no
Fe(1) N(3) 3.439(4) . . no
N(1) Fe(1) 2.030(3) . . no
N(1) N(2) 2.277(4) . . no
N(1) N(3) 2.426(4) . . no
N(1) N(2) 3.347(4) . 3_466 no
N(2) Fe(1) 2.046(3) . 3_566 no
N(2) N(1) 2.277(4) . . no
N(2) N(1) 3.347(4) . 3_566 no
N(2) N(3) 3.557(4) . . no
N(3) N(1) 2.426(4) . . no
N(3) Fe(1) 3.439(4) . . no
N(3) N(2) 3.557(4) . . no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Fe(1) N(1) C(1) N(2) . . . . 179.6(2) no
Fe(1) N(1) C(6) N(3) . . . . -2.1(5) no
Fe(1) N(1) C(6) C(2) . . . . 179.8(2) no
Fe(1) N(4) C(7) N(5) . . . . 176.8(2) no
Fe(1) N(4) C(12) N(6) . . . . 1.6(6) no
Fe(1) N(4) C(12) C(8) . . . . -177.7(2) no
N(1) Fe(1) N(4) C(7) . . . . 85.3(3) no
N(1) Fe(1) N(4) C(12) . . . . -95.3(3) no
N(1) C(1) N(2) C(2) . . . . 0.7(5) no
N(1) C(6) N(3) C(5) . . . . -177.2(3) no
N(1) C(6) C(2) N(2) . . . . 0.8(4) no
N(1) C(6) C(2) C(3) . . . . 178.1(4) no
N(2) C(1) N(1) C(6) . . . . -0.2(5) no
N(2) C(2) C(3) C(4) . . . . 176.8(4) no
N(2) C(2) C(6) N(3) . . . . -177.3(3) no
N(3) C(5) C(4) C(3) . . . . 1.9(8) no
N(3) C(6) N(1) C(1) . . . . 177.7(3) no
N(3) C(6) C(2) C(3) . . . . 0.1(6) no
N(4) Fe(1) N(1) C(1) . . . . 10.5(3) no
N(4) Fe(1) N(1) C(6) . . . . -169.7(3) no
N(4) C(7) N(5) C(8) . . . . 2.5(4) no
N(4) C(12) N(6) C(11) . . . . 178.7(3) no
N(4) C(12) C(8) N(5) . . . . -0.4(4) no
N(4) C(12) C(8) C(9) . . . . -179.7(3) no
N(5) C(7) N(4) C(12) . . . . -2.7(5) no
N(5) C(8) C(9) C(10) . . . . -178.3(4) no
N(5) C(8) C(12) N(6) . . . . -179.7(3) no
N(6) C(11) C(10) C(9) . . . . 0.2(7) no
N(6) C(12) N(4) C(7) . . . . -178.9(4) no
N(6) C(12) C(8) C(9) . . . . 1.0(6) no
C(1) N(1) C(6) C(2) . . . . -0.3(4) no
C(1) N(2) C(2) C(3) . . . . -177.7(5) no
C(1) N(2) C(2) C(6) . . . . -0.8(4) no
C(2) C(3) C(4) C(5) . . . . -1.1(7) no
C(2) C(6) N(3) C(5) . . . . 0.5(5) no
C(4) C(3) C(2) C(6) . . . . 0.2(6) no
C(4) C(5) N(3) C(6) . . . . -1.5(6) no
C(7) N(4) C(12) C(8) . . . . 1.8(4) no
C(7) N(5) C(8) C(9) . . . . 178.1(4) no
C(7) N(5) C(8) C(12) . . . . -1.1(4) no
C(8) C(9) C(10) C(11) . . . . -1.4(6) no
C(8) C(12) N(6) C(11) . . . . -2.1(6) no
C(10) C(9) C(8) C(12) . . . . 0.9(6) no
C(10) C(11) N(6) C(12) . . . . 1.5(6) no
