#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/56/1515641.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_1515641
loop_
_publ_author_name
'Feng, Xiaowen'
'David Harris, T.'
'Long, Jeffrey R.'
_publ_section_title
;
 Influence of structure on exchange strength and relaxation barrier in a
 series of FeIIReIV(CN)2 single-chain magnets
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              1688
_journal_paper_doi               10.1039/c1sc00220a
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C11 H20 Cl2 Fe0.5 N3 O2 Re0.5'
_chemical_formula_weight         418.23
_chemical_name_common            xwf3a
_chemical_name_systematic
;
?
;
_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-97
_cell_angle_alpha                104.88
_cell_angle_beta                 92.70
_cell_angle_gamma                101.67
_cell_formula_units_Z            2
_cell_length_a                   8.623
_cell_length_b                   10.307
_cell_length_c                   10.493
_cell_measurement_reflns_used    4996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.73
_cell_measurement_theta_min      4.38
_cell_volume                     877.838
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7439
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    4.195
_exptl_absorpt_correction_T_max  0.8501
_exptl_absorpt_correction_T_min  0.7869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             415
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+1.0973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                3045
_reflns_number_total             3076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00220a.txt
_cod_data_source_block           xwf3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        877.9
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C11 H20 Cl2 Fe0.50 N3 O2 Re0.50'
_cod_database_code               1515641
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2145(4) 0.0394(4) 0.3581(4) 0.0273(8) Uani 1 1 d .
C2 C 0.5533(4) 0.0311(3) 0.2059(3) 0.0200(7) Uani 1 1 d .
C3 C 0.4388(5) -0.2739(4) 0.3030(4) 0.0323(9) Uani 1 1 d .
C4 C -0.0574(5) -0.0934(5) 0.3307(4) 0.0333(9) Uani 1 1 d .
H4A H -0.1605 -0.0657 0.3419 0.040 Uiso 1 1 calc R
H4B H -0.0254 -0.1188 0.4112 0.040 Uiso 1 1 calc R
C5 C -0.0388(6) 0.2350(5) 0.3456(5) 0.0465(11) Uani 1 1 d .
H5A H -0.0719 0.2965 0.2976 0.070 Uiso 1 1 calc R
H5B H 0.0504 0.2869 0.4126 0.070 Uiso 1 1 calc R
H5C H -0.1283 0.1970 0.3892 0.070 Uiso 1 1 calc R
C6 C 0.4538(6) -0.5014(4) 0.3251(4) 0.0383(10) Uani 1 1 d .
H6A H 0.3734 -0.5894 0.2974 0.046 Uiso 1 1 calc R
H6B H 0.4479 -0.4596 0.4204 0.046 Uiso 1 1 calc R
C7 C -0.0774(6) -0.2164(5) 0.2116(5) 0.0471(11) Uani 1 1 d .
H7A H -0.1582 -0.2925 0.2244 0.071 Uiso 1 1 calc R
H7B H 0.0242 -0.2447 0.2011 0.071 Uiso 1 1 calc R
H7C H -0.1110 -0.1920 0.1320 0.071 Uiso 1 1 calc R
C9 C 0.6161(7) -0.5304(6) 0.3071(5) 0.0515(12) Uani 1 1 d .
H9A H 0.6353 -0.5930 0.3593 0.077 Uiso 1 1 calc R
H9B H 0.6967 -0.4440 0.3371 0.077 Uiso 1 1 calc R
H9C H 0.6224 -0.5731 0.2132 0.077 Uiso 1 1 calc R
C10 C 0.0125(5) 0.1190(5) 0.2494(5) 0.0401(10) Uani 1 1 d .
H10A H -0.0771 0.0683 0.1807 0.048 Uiso 1 1 calc R
H10B H 0.1017 0.1579 0.2046 0.048 Uiso 1 1 calc R
C11 C 0.3316(9) -0.4697(5) 0.1153(5) 0.0599(17) Uani 1 1 d .
H11A H 0.3415 -0.3977 0.0675 0.072 Uiso 1 1 calc R
H11B H 0.3841 -0.5418 0.0668 0.072 Uiso 1 1 calc R
C13 C 0.1605(9) -0.5312(6) 0.1150(8) 0.090(3) Uani 1 1 d .
H13A H 0.1117 -0.5711 0.0234 0.135 Uiso 1 1 calc R
H13B H 0.1069 -0.4597 0.1603 0.135 Uiso 1 1 calc R
H13C H 0.1498 -0.6034 0.1613 0.135 Uiso 1 1 calc R
N1 N 0.5698(3) 0.0408(3) 0.3174(3) 0.0235(6) Uani 1 1 d .
N2 N 0.0630(4) 0.0227(4) 0.3155(3) 0.0290(7) Uani 1 1 d .
N3 N 0.4142(5) -0.4088(3) 0.2491(3) 0.0349(8) Uani 1 1 d .
O1 O 0.2641(3) -0.0382(3) 0.4169(2) 0.0251(5) Uani 1 1 d .
O2 O 0.5000(3) -0.2139(3) 0.4182(2) 0.0293(6) Uani 1 1 d .
Cl1 Cl 0.26574(10) -0.15708(9) 0.00761(9) 0.0285(2) Uani 1 1 d .
Cl2 Cl 0.63659(12) -0.17785(9) -0.04347(9) 0.0312(2) Uani 1 1 d .
Fe1 Fe 0.5000 0.0000 0.5000 0.02457(17) Uani 1 2 d S
Re1 Re 0.5000 0.0000 0.0000 0.02240(9) Uani 1 2 d S
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Re Re -1.0185 7.2310 '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
O1 C1 N2 123.3(4) . .
N1 C2 Re1 174.2(3) . .
O2 C3 N3 124.4(4) . .
N2 C4 C7 111.1(4) . .
N2 C4 H4A 109.4 . .
C7 C4 H4A 109.4 . .
N2 C4 H4B 109.4 . .
C7 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
C10 C5 H5A 109.5 . .
C10 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C10 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N3 C6 C9 113.2(4) . .
N3 C6 H6A 108.9 . .
C9 C6 H6A 108.9 . .
N3 C6 H6B 108.9 . .
C9 C6 H6B 108.9 . .
H6A C6 H6B 107.8 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C5 112.1(4) . .
N2 C10 H10A 109.2 . .
C5 C10 H10A 109.2 . .
N2 C10 H10B 109.2 . .
C5 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
C13 C11 N3 113.0(5) . .
C13 C11 H11A 109.0 . .
N3 C11 H11A 109.0 . .
C13 C11 H11B 109.0 . .
N3 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C2 N1 Fe1 154.8(3) . .
C1 N2 C4 120.9(3) . .
C1 N2 C10 120.5(3) . .
C4 N2 C10 118.5(3) . .
C3 N3 C11 119.7(3) . .
C3 N3 C6 121.6(3) . .
C11 N3 C6 118.4(3) . .
C1 O1 Fe1 123.0(2) . .
C3 O2 Fe1 119.7(2) . .
O1 Fe1 O1 180.0 2_656 .
O1 Fe1 O2 89.39(10) 2_656 2_656
O1 Fe1 O2 90.61(10) . 2_656
O1 Fe1 O2 90.61(10) 2_656 .
O1 Fe1 O2 89.39(10) . .
O2 Fe1 O2 180.0 2_656 .
O1 Fe1 N1 86.91(10) 2_656 2_656
O1 Fe1 N1 93.09(10) . 2_656
O2 Fe1 N1 89.75(11) 2_656 2_656
O2 Fe1 N1 90.25(11) . 2_656
O1 Fe1 N1 93.09(10) 2_656 .
O1 Fe1 N1 86.91(10) . .
O2 Fe1 N1 90.25(11) 2_656 .
O2 Fe1 N1 89.75(11) . .
N1 Fe1 N1 180.0 2_656 .
C2 Re1 C2 180.00(18) 2_655 .
C2 Re1 Cl2 89.91(9) 2_655 2_655
C2 Re1 Cl2 90.09(9) . 2_655
C2 Re1 Cl2 90.09(9) 2_655 .
C2 Re1 Cl2 89.91(9) . .
Cl2 Re1 Cl2 180.00(6) 2_655 .
C2 Re1 Cl1 91.18(9) 2_655 .
C2 Re1 Cl1 88.82(9) . .
Cl2 Re1 Cl1 89.89(3) 2_655 .
Cl2 Re1 Cl1 90.11(3) . .
C2 Re1 Cl1 88.82(9) 2_655 2_655
C2 Re1 Cl1 91.18(9) . 2_655
Cl2 Re1 Cl1 90.11(3) 2_655 2_655
Cl2 Re1 Cl1 89.89(3) . 2_655
Cl1 Re1 Cl1 180.00(6) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.253(5) .
C1 N2 1.323(5) .
C2 N1 1.148(5) .
C2 Re1 2.115(3) .
C3 O2 1.243(5) .
C3 N3 1.328(5) .
C4 N2 1.465(5) .
C4 C7 1.508(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C10 1.511(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 N3 1.470(5) .
C6 C9 1.500(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 N2 1.468(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C13 1.483(10) .
C11 N3 1.465(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
N1 Fe1 2.152(3) .
O1 Fe1 2.094(2) .
O2 Fe1 2.151(3) .
Cl1 Re1 2.3382(8) .
Cl2 Re1 2.3345(9) .
Fe1 O1 2.094(2) 2_656
Fe1 O2 2.151(3) 2_656
Fe1 N1 2.152(3) 2_656
Re1 C2 2.115(3) 2_655
Re1 Cl2 2.3345(9) 2_655
Re1 Cl1 2.3382(8) 2_655
