#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/56/1515644.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_1515644
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 H22 Cl2 Fe0.5 N3 O2 Re0.5'
_chemical_formula_weight         420.24
_chemical_name_common            xwf-17
_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                108.44
_cell_angle_beta                 109.42
_cell_angle_gamma                106.27
_cell_formula_units_Z            2
_cell_length_a                   9.465
_cell_length_b                   9.976
_cell_length_c                   10.631
_cell_measurement_reflns_used    8631
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      4.95
_cell_volume                     810.526
_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      103(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8928
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    4.544
_exptl_absorpt_correction_T_max  0.8391
_exptl_absorpt_correction_T_min  0.7126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             419
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.879
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0422P)²+3.2140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                2821
_reflns_number_total             2840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00220a.txt
_cod_data_source_block           xwf17
_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        810.6
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C11 H22 Cl2 Fe0.50 N3 O2 Re0.50'
_cod_database_code               1515644
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
C2 C 0.0736(5) -0.1964(5) 0.1662(5) 0.0141(8) Uani 1 1 d .
C3 C 0.2016(6) -0.0869(5) 0.3270(5) 0.0196(9) Uani 1 1 d .
H3A H 0.2905 -0.0030 0.3301 0.024 Uiso 1 1 calc R
H3B H 0.2524 -0.1456 0.3716 0.024 Uiso 1 1 calc R
C4 C -0.2563(5) 0.0132(5) 0.1339(5) 0.0176(9) Uani 1 1 d .
C5 C -0.0996(6) 0.2816(5) 0.3534(5) 0.0239(10) Uani 1 1 d .
H5A H -0.0693 0.3930 0.3817 0.036 Uiso 1 1 calc R
H5B H 0.0012 0.2649 0.3824 0.036 Uiso 1 1 calc R
H5C H -0.1610 0.2481 0.4045 0.036 Uiso 1 1 calc R
C6 C -0.2082(6) 0.1866(6) 0.1847(5) 0.0223(10) Uani 1 1 d .
H6A H -0.3099 0.2037 0.1558 0.027 Uiso 1 1 calc R
H6B H -0.1474 0.2236 0.1335 0.027 Uiso 1 1 calc R
C7 C -0.1698(6) -0.4360(6) -0.0241(6) 0.0305(11) Uani 1 1 d .
H7A H -0.2419 -0.5331 -0.0310 0.046 Uiso 1 1 calc R
H7B H -0.1197 -0.4608 -0.0904 0.046 Uiso 1 1 calc R
H7C H -0.2356 -0.3810 -0.0543 0.046 Uiso 1 1 calc R
C8 C -0.4723(6) -0.0093(8) 0.2185(6) 0.0372(14) Uani 1 1 d .
H8A H -0.5532 -0.0931 0.2215 0.056 Uiso 1 1 calc R
H8B H -0.5309 0.0312 0.1561 0.056 Uiso 1 1 calc R
H8C H -0.3980 0.0754 0.3201 0.056 Uiso 1 1 calc R
C9 C 0.1258(7) -0.0133(6) 0.4196(5) 0.0261(10) Uani 1 1 d .
H9A H 0.2124 0.0568 0.5228 0.039 Uiso 1 1 calc R
H9B H 0.0393 -0.0959 0.4185 0.039 Uiso 1 1 calc R
H9C H 0.0771 0.0465 0.3768 0.039 Uiso 1 1 calc R
C10 C -0.0423(7) -0.4005(7) 0.2350(7) 0.0331(12) Uani 1 1 d .
H10A H -0.1367 -0.5037 0.1828 0.050 Uiso 1 1 calc R
H10B H -0.0534 -0.3303 0.3158 0.050 Uiso 1 1 calc R
H10C H 0.0611 -0.4107 0.2769 0.050 Uiso 1 1 calc R
C11 C -0.4123(7) -0.2348(6) 0.1164(7) 0.0399(14) Uani 1 1 d .
H11A H -0.5032 -0.2810 0.1364 0.060 Uiso 1 1 calc R
H11B H -0.3133 -0.2423 0.1761 0.060 Uiso 1 1 calc R
H11C H -0.4449 -0.2914 0.0099 0.060 Uiso 1 1 calc R
C50 C 0.2890(5) 0.3024(5) 0.3148(5) 0.0130(8) Uani 1 1 d .
N1 N 0.1795(4) 0.1941(4) 0.2111(4) 0.0142(7) Uani 1 1 d .
N2 N -0.3757(5) -0.0707(5) 0.1559(5) 0.0261(9) Uani 1 1 d .
N3 N -0.0392(5) -0.3361(4) 0.1297(4) 0.0202(8) Uani 1 1 d .
O1 O 0.0731(4) -0.1552(3) 0.0666(3) 0.0146(6) Uani 1 1 d .
O2 O -0.1829(3) -0.0517(3) 0.0777(3) 0.0140(6) Uani 1 1 d .
Cl1 Cl 0.63312(14) 0.49319(14) 0.35061(13) 0.0276(3) Uani 1 1 d .
Cl2 Cl 0.59483(15) 0.33020(13) 0.57286(13) 0.0274(3) Uani 1 1 d .
Fe1 Fe 0.0000 0.0000 0.0000 0.01394(19) Uani 1 2 d S
Re1 Re 0.5000 0.5000 0.5000 0.01760(10) 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 C2 N3 119.8(4) . .
O1 C2 C3 119.5(4) . .
N3 C2 C3 120.7(4) . .
C2 C3 C9 111.9(4) . .
C2 C3 H3A 109.2 . .
C9 C3 H3A 109.2 . .
C2 C3 H3B 109.2 . .
C9 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
O2 C4 N2 119.2(4) . .
O2 C4 C6 121.3(4) . .
N2 C4 C6 119.4(4) . .
C6 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C6 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 C5 111.8(4) . .
C4 C6 H6A 109.2 . .
C5 C6 H6A 109.2 . .
C4 C6 H6B 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N3 C7 H7A 109.5 . .
N3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C3 C9 H9A 109.5 . .
C3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3 C10 H10A 109.5 . .
N3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C50 Re1 176.6(4) . .
C50 N1 Fe1 170.5(3) . .
C4 N2 C8 124.6(5) . .
C4 N2 C11 118.7(4) . .
C8 N2 C11 116.7(4) . .
C2 N3 C10 124.3(4) . .
C2 N3 C7 120.1(4) . .
C10 N3 C7 115.6(4) . .
C2 O1 Fe1 134.8(3) . .
C4 O2 Fe1 139.5(3) . .
O1 Fe1 O1 180.0(3) 2 .
O1 Fe1 N1 88.41(13) 2 .
O1 Fe1 N1 91.59(13) . .
O1 Fe1 N1 91.59(13) 2 2
O1 Fe1 N1 88.41(13) . 2
N1 Fe1 N1 180.00(19) . 2
O1 Fe1 O2 86.54(11) 2 2
O1 Fe1 O2 93.46(11) . 2
N1 Fe1 O2 87.29(12) . 2
N1 Fe1 O2 92.71(12) 2 2
O1 Fe1 O2 93.46(11) 2 .
O1 Fe1 O2 86.54(11) . .
N1 Fe1 O2 92.71(12) . .
N1 Fe1 O2 87.29(12) 2 .
O2 Fe1 O2 180.00(19) 2 .
C50 Re1 C50 180.0 2_666 .
C50 Re1 Cl1 88.37(12) 2_666 2_666
C50 Re1 Cl1 91.63(11) . 2_666
C50 Re1 Cl1 91.63(12) 2_666 .
C50 Re1 Cl1 88.37(11) . .
Cl1 Re1 Cl1 180.0 2_666 .
C50 Re1 Cl2 88.87(11) 2_666 2_666
C50 Re1 Cl2 91.13(11) . 2_666
Cl1 Re1 Cl2 90.57(5) 2_666 2_666
Cl1 Re1 Cl2 89.43(5) . 2_666
C50 Re1 Cl2 91.13(11) 2_666 .
C50 Re1 Cl2 88.87(11) . .
Cl1 Re1 Cl2 89.43(5) 2_666 .
Cl1 Re1 Cl2 90.57(5) . .
Cl2 Re1 Cl2 180.0 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 O1 1.251(5) .
C2 N3 1.335(6) .
C2 C3 1.511(6) .
C3 C9 1.526(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O2 1.242(6) .
C4 N2 1.343(6) .
C4 C6 1.515(6) .
C5 C6 1.524(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N3 1.460(6) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 N2 1.454(7) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 N3 1.459(6) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 N2 1.458(7) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C50 N1 1.147(6) .
C50 Re1 2.116(4) .
N1 Fe1 2.132(4) .
O1 Fe1 2.084(3) .
O2 Fe1 2.160(3) .
Cl1 Re1 2.3291(11) .
Cl2 Re1 2.3440(11) .
Fe1 O1 2.084(3) 2
Fe1 N1 2.132(4) 2
Fe1 O2 2.160(3) 2
Re1 C50 2.116(4) 2_666
Re1 Cl1 2.3291(11) 2_666
Re1 Cl2 2.3440(11) 2_666
