#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:55:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179431 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/28/4332840.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332840
loop_
_publ_author_name
'Wen, He-Rui'
'Wang, Cai-Feng'
'Song, You'
'Gao, Song'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Synthesis, Crystal Structures, and Magnetic Properties of Cyano-Bridged
 Heterobimetallic Chains Based on [(Tp)Fe(CN)3]-
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8942
_journal_page_last               8949
_journal_paper_doi               10.1021/ic060928d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C28 H36 B2 Co Fe2 N18 O4'
_chemical_formula_weight         881.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.525(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.6489(9)
_cell_length_b                   11.5053(4)
_cell_length_c                   13.1287(5)
_cell_measurement_reflns_used    1048
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      1.15
_cell_volume                     4077.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22896
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                4428
_reflns_number_total             6152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060928dsup2.cif
_cod_data_source_block           41119am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4077.0(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4332840
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Fe1 Fe 0.373932(7) 0.336654(18) 0.198508(15) 0.02785(7) Uani 1 1 d .
Co2 Co 0.5000 0.5000 0.5000 0.02876(8) Uani 1 2 d S
B1 B 0.32288(8) 0.09852(18) 0.19964(18) 0.0498(5) Uani 1 1 d .
O1 O 0.50986(5) 0.65456(12) 0.42526(12) 0.0555(4) Uani 1 1 d .
O2 O 0.59689(7) 0.73827(18) 0.39465(18) 0.0909(6) Uani 1 1 d .
N1 N 0.33930(5) 0.24892(12) 0.07509(10) 0.0394(3) Uani 1 1 d .
N2 N 0.31753(6) 0.14525(13) 0.08849(13) 0.0483(4) Uani 1 1 d .
N3 N 0.40593(5) 0.19084(11) 0.25702(10) 0.0355(3) Uani 1 1 d .
N4 N 0.37878(5) 0.09137(12) 0.24893(12) 0.0454(3) Uani 1 1 d .
N5 N 0.31946(4) 0.29878(12) 0.26920(10) 0.0354(3) Uani 1 1 d .
N6 N 0.30090(5) 0.18896(13) 0.26164(11) 0.0431(3) Uani 1 1 d .
N7 N 0.43569(5) 0.46215(13) 0.38752(11) 0.0419(3) Uani 1 1 d .
N8 N 0.32595(6) 0.56451(16) 0.10783(15) 0.0644(5) Uani 1 1 d .
N9 N 0.54444(5) 0.41095(12) 0.41242(10) 0.0404(3) Uani 1 1 d .
C1 C 0.32990(7) 0.26965(19) -0.02718(14) 0.0562(5) Uani 1 1 d .
H1 H 0.3407 0.3344 -0.0585 0.067 Uiso 1 1 calc R
C2 C 0.30160(9) 0.1798(2) -0.07971(18) 0.0732(7) Uani 1 1 d .
H2 H 0.2897 0.1732 -0.1514 0.088 Uiso 1 1 calc R
C3 C 0.29478(8) 0.1036(2) -0.00557(18) 0.0658(6) Uani 1 1 d .
H3 H 0.2773 0.0341 -0.0176 0.079 Uiso 1 1 calc R
C4 C 0.45137(7) 0.16487(16) 0.31029(15) 0.0485(4) Uani 1 1 d .
H4 H 0.4774 0.2174 0.3273 0.058 Uiso 1 1 calc R
C5 C 0.45403(8) 0.04815(19) 0.33667(19) 0.0695(6) Uani 1 1 d .
H5 H 0.4814 0.0077 0.3735 0.083 Uiso 1 1 calc R
C6 C 0.40769(9) 0.00547(17) 0.29670(19) 0.0678(6) Uani 1 1 d .
H6 H 0.3978 -0.0712 0.3019 0.081 Uiso 1 1 calc R
C7 C 0.29627(6) 0.35770(17) 0.33150(13) 0.0444(4) Uani 1 1 d .
H7 H 0.3023 0.4351 0.3507 0.053 Uiso 1 1 calc R
C8 C 0.26194(7) 0.2870(2) 0.36364(15) 0.0578(5) Uani 1 1 d .
H8 H 0.2407 0.3070 0.4069 0.069 Uiso 1 1 calc R
C9 C 0.26589(7) 0.1816(2) 0.31831(16) 0.0571(5) Uani 1 1 d .
H9 H 0.2474 0.1157 0.3254 0.069 Uiso 1 1 calc R
C10 C 0.42621(5) 0.37981(13) 0.13040(12) 0.0326(3) Uani 1 1 d .
C11 C 0.41028(5) 0.41959(13) 0.31693(12) 0.0339(3) Uani 1 1 d .
C12 C 0.34324(6) 0.47940(15) 0.14303(14) 0.0399(4) Uani 1 1 d .
C13 C 0.47307(11) 0.7302(3) 0.3779(3) 0.1250(13) Uani 1 1 d .
H13A H 0.4710 0.7304 0.3040 0.188 Uiso 1 1 calc R
H13B H 0.4807 0.8072 0.4050 0.188 Uiso 1 1 calc R
H13C H 0.4419 0.7058 0.3919 0.188 Uiso 1 1 calc R
C14 C 0.61745(11) 0.8290(2) 0.4599(2) 0.0920(8) Uani 1 1 d .
H14A H 0.6232 0.8039 0.5312 0.138 Uiso 1 1 calc R
H14B H 0.5951 0.8938 0.4498 0.138 Uiso 1 1 calc R
H14C H 0.6483 0.8519 0.4436 0.138 Uiso 1 1 calc R
H100 H 0.3042(7) 0.0165(17) 0.1959(15) 0.063(6) Uiso 1 1 d .
H101 H 0.5349(8) 0.6702(17) 0.4241(17) 0.054(7) Uiso 1 1 d .
H102 H 0.6209(16) 0.689(3) 0.397(3) 0.171(18) Uiso 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'
N N 0.0061 0.0033 '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'
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'
Co Co 0.3494 0.9721 '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
C11 Fe1 C12 89.58(7) . .
C11 Fe1 C10 86.20(6) . .
C12 Fe1 C10 85.27(6) . .
C11 Fe1 N1 177.44(6) . .
C12 Fe1 N1 91.73(7) . .
C10 Fe1 N1 91.72(6) . .
C11 Fe1 N3 89.74(6) . .
C12 Fe1 N3 179.32(7) . .
C10 Fe1 N3 94.69(6) . .
N1 Fe1 N3 88.94(6) . .
C11 Fe1 N5 92.74(6) . .
C12 Fe1 N5 92.72(6) . .
C10 Fe1 N5 177.74(6) . .
N1 Fe1 N5 89.39(5) . .
N3 Fe1 N5 87.30(6) . .
O1 Co2 O1 180.00(4) 5_666 .
O1 Co2 N7 88.66(6) 5_666 .
O1 Co2 N7 91.34(6) . .
O1 Co2 N7 91.34(6) 5_666 5_666
O1 Co2 N7 88.66(6) . 5_666
N7 Co2 N7 180.0 . 5_666
O1 Co2 N9 90.38(6) 5_666 5_666
O1 Co2 N9 89.62(6) . 5_666
N7 Co2 N9 88.83(5) . 5_666
N7 Co2 N9 91.17(5) 5_666 5_666
O1 Co2 N9 89.62(6) 5_666 .
O1 Co2 N9 90.38(6) . .
N7 Co2 N9 91.17(5) . .
N7 Co2 N9 88.83(5) 5_666 .
N9 Co2 N9 180.00(6) 5_666 .
N6 B1 N2 107.54(16) . .
N6 B1 N4 106.92(15) . .
N2 B1 N4 107.40(16) . .
N6 B1 H100 112.4(11) . .
N2 B1 H100 108.6(10) . .
N4 B1 H100 113.7(11) . .
C13 O1 Co2 126.38(16) . .
C13 O1 H101 116.8(17) . .
Co2 O1 H101 116.8(17) . .
C14 O2 H102 105(3) . .
C1 N1 N2 106.93(15) . .
C1 N1 Fe1 133.65(14) . .
N2 N1 Fe1 119.39(11) . .
C3 N2 N1 108.91(17) . .
C3 N2 B1 132.70(17) . .
N1 N2 B1 118.39(13) . .
C4 N3 N4 107.09(13) . .
C4 N3 Fe1 133.41(12) . .
N4 N3 Fe1 119.45(10) . .
C6 N4 N3 108.73(15) . .
C6 N4 B1 132.70(16) . .
N3 N4 B1 118.27(13) . .
C7 N5 N6 107.11(13) . .
C7 N5 Fe1 133.87(12) . .
N6 N5 Fe1 118.91(10) . .
C9 N6 N5 108.86(15) . .
C9 N6 B1 132.04(16) . .
N5 N6 B1 119.02(13) . .
C11 N7 Co2 159.62(13) . .
C10 N9 Co2 167.74(13) 2_655 .
N1 C1 C2 109.5(2) . .
N1 C1 H1 125.3 . .
C2 C1 H1 125.3 . .
C3 C2 C1 106.06(18) . .
C3 C2 H2 127.0 . .
C1 C2 H2 127.0 . .
N2 C3 C2 108.62(19) . .
N2 C3 H3 125.7 . .
C2 C3 H3 125.7 . .
N3 C4 C5 109.97(17) . .
N3 C4 H4 125.0 . .
C5 C4 H4 125.0 . .
C6 C5 C4 104.95(18) . .
C6 C5 H5 127.5 . .
C4 C5 H5 127.5 . .
N4 C6 C5 109.25(18) . .
N4 C6 H6 125.4 . .
C5 C6 H6 125.4 . .
N5 C7 C8 110.00(18) . .
N5 C7 H7 125.0 . .
C8 C7 H7 125.0 . .
C9 C8 C7 105.31(17) . .
C9 C8 H8 127.3 . .
C7 C8 H8 127.3 . .
N6 C9 C8 108.71(17) . .
N6 C9 H9 125.6 . .
C8 C9 H9 125.6 . .
N9 C10 Fe1 175.93(14) 2_655 .
N7 C11 Fe1 173.47(14) . .
N8 C12 Fe1 177.82(15) . .
O1 C13 H13A 109.5 . .
O1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O2 C14 H14A 109.5 . .
O2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C11 1.9131(16) .
Fe1 C12 1.9182(17) .
Fe1 C10 1.9225(15) .
Fe1 N1 1.9718(13) .
Fe1 N3 1.9729(13) .
Fe1 N5 1.9814(12) .
Co2 O1 2.0774(13) 5_666
Co2 O1 2.0774(13) .
Co2 N7 2.0959(13) .
Co2 N7 2.0959(13) 5_666
Co2 N9 2.1200(13) 5_666
Co2 N9 2.1200(13) .
B1 N6 1.526(3) .
B1 N2 1.532(3) .
B1 N4 1.543(3) .
B1 H100 1.072(19) .
O1 C13 1.380(3) .
O1 H101 0.72(2) .
O2 C14 1.391(3) .
O2 H102 0.87(4) .
N1 C1 1.333(2) .
N1 N2 1.3644(19) .
N2 C3 1.346(2) .
N3 C4 1.333(2) .
N3 N4 1.3603(18) .
N4 C6 1.339(2) .
N5 C7 1.329(2) .
N5 N6 1.3592(18) .
N6 C9 1.345(2) .
N7 C11 1.1445(19) .
N8 C12 1.143(2) .
N9 C10 1.1405(19) 2_655
C1 C2 1.387(3) .
C1 H1 0.9300 .
C2 C3 1.353(3) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.385(3) .
C4 H4 0.9300 .
C5 C6 1.366(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.384(3) .
C7 H7 0.9300 .
C8 C9 1.365(3) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 N9 1.1405(19) 2_655
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
