#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:04:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178767 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/21/4102151.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_4102151
loop_
_publ_author_name
'T. David Harris'
'Miriam V. Bennett'
'Rodolphe Clérac'
'Jeffrey R. Long'
_publ_section_title
;
 [ReCl4(CN)2]2-: A High Magnetic Anisotropy Building Unit Giving Rise to
 the Single-Chain Magnets (DMF)4MReCl4(CN)2 (M = Mn, Fe, Co, Ni)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3980
_journal_page_last               3988
_journal_paper_doi               10.1021/ja910963x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_analytical     'C14 H28 Cl4 Co N6 O4 Re'
_chemical_formula_sum            'C14 H28 Cl4 Co N6 O4 Re'
_chemical_formula_weight         731.35
_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
_cell_angle_alpha                67.8820(10)
_cell_angle_beta                 86.2750(10)
_cell_angle_gamma                69.659(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9575(10)
_cell_length_b                   10.5493(13)
_cell_length_c                   13.9144(14)
_cell_measurement_reflns_used    3560
_cell_measurement_temperature    155
_cell_volume                     1266.0(2)
_computing_cell_refinement       'Bruker SAINT v7.07b'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v7.07b'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      155
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω/2θ-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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5847
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.884
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.882586
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.177
_refine_diff_density_min         -2.478
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_obs          0.0401
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0622P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1133
_refine_ls_wR_factor_obs         0.1004
_reflns_number_observed          2592
_reflns_number_total             3561
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja910963x_si_005.cif
_cod_data_source_block           mvb83d_CoRe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0000P] 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^)+(0.0622P)^2^+0.0000P] 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               4102151
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
Re1 Re 0.0000 -1.0000 0.5000 0.0158(2) Uani 1 d S .
Re2 Re 0.5000 0.0000 0.0000 0.0154(2) Uani 1 d S .
Co1 Co 0.0000 -0.5000 0.5000 0.0154(4) Uani 1 d S .
Co2 Co 0.5000 -0.5000 0.0000 0.0157(4) Uani 1 d S .
Cl1 Cl 0.1418(2) -1.0217(2) 0.3624(2) 0.0275(5) Uani 1 d . .
Cl2 Cl 0.2055(2) -1.1304(2) 0.6154(2) 0.0311(6) Uani 1 d . .
Cl3 Cl 0.3493(2) 0.1428(2) -0.1533(2) 0.0269(5) Uani 1 d . .
Cl4 Cl 0.3088(2) 0.0667(2) 0.0990(2) 0.0269(5) Uani 1 d . .
C1 C 0.0246(8) -0.7990(9) 0.4794(6) 0.020(2) Uani 1 d . .
N1 N 0.0323(7) -0.6904(8) 0.4728(5) 0.020(2) Uani 1 d . .
C2 C 0.4546(8) -0.1893(9) 0.0128(6) 0.019(2) Uani 1 d . .
N2 N 0.4427(7) -0.2955(7) 0.0163(5) 0.019(2) Uani 1 d . .
O1 O 0.2196(6) -0.5811(6) 0.5504(4) 0.0229(14) Uani 1 d . .
O2 O 0.0491(6) -0.3922(6) 0.3489(4) 0.0233(14) Uani 1 d . .
O3 O 0.2936(6) -0.4337(6) -0.0677(4) 0.0228(14) Uani 1 d . .
O4 O 0.4313(6) -0.5938(6) 0.1466(4) 0.0233(14) Uani 1 d . .
N3 N 0.4079(8) -0.5787(7) 0.6307(5) 0.025(2) Uani 1 d . .
N4 N 0.0264(7) -0.1827(7) 0.2103(5) 0.022(2) Uani 1 d . .
N5 N 0.1029(7) -0.4718(7) -0.1160(5) 0.022(2) Uani 1 d . .
N6 N 0.4358(7) -0.7924(7) 0.2893(5) 0.024(2) Uani 1 d . .
C3 C 0.2692(9) -0.5312(9) 0.6026(7) 0.024(2) Uani 1 d . .
C4 C 0.4599(11) -0.5230(11) 0.6959(8) 0.048(3) Uani 1 d . .
H4A H 0.5356(47) -0.4891(65) 0.6636(25) 0.072 Uiso 1 calc R .
H4B H 0.4958(65) -0.5995(22) 0.7627(19) 0.072 Uiso 1 calc R .
H4C H 0.3827(19) -0.4437(48) 0.7044(42) 0.072 Uiso 1 calc R .
C5 C 0.5161(9) -0.6947(10) 0.6061(7) 0.034(2) Uani 1 d . .
H5A H 0.5549(45) -0.7786(25) 0.6690(9) 0.051 Uiso 1 calc R .
H5B H 0.5919(32) -0.6613(24) 0.5731(42) 0.051 Uiso 1 calc R .
H5C H 0.4729(16) -0.7206(44) 0.5599(36) 0.051 Uiso 1 calc R .
C6 C -0.0149(10) -0.2610(9) 0.2980(6) 0.026(2) Uani 1 d . .
C7 C -0.0552(10) -0.0292(9) 0.1542(7) 0.032(2) Uani 1 d . .
H7A H -0.0946(53) -0.0163(13) 0.0885(21) 0.049 Uiso 1 calc R .
H7B H 0.0068(18) 0.0266(12) 0.1424(41) 0.049 Uiso 1 calc R .
H7C H -0.1319(40) 0.0036(19) 0.1944(21) 0.049 Uiso 1 calc R .
C8 C 0.1598(10) -0.2447(10) 0.1686(7) 0.031(2) Uani 1 d . .
H8A H 0.2264(23) -0.1992(45) 0.1728(41) 0.047 Uiso 1 calc R .
H8B H 0.1411(13) -0.2282(55) 0.0973(15) 0.047 Uiso 1 calc R .
H8C H 0.2000(33) -0.3478(14) 0.2083(29) 0.047 Uiso 1 calc R .
C9 C 0.2306(9) -0.5176(10) -0.0685(7) 0.026(2) Uani 1 d . .
C10 C 0.0372(10) -0.5737(10) -0.1181(8) 0.034(2) Uani 1 d . .
H10A H 0.0289(57) -0.5675(46) -0.1882(10) 0.051 Uiso 1 calc R .
H10B H -0.0565(27) -0.5500(40) -0.0925(43) 0.051 Uiso 1 calc R .
H10C H 0.0958(33) -0.6712(12) -0.0748(36) 0.051 Uiso 1 calc R .
C11 C 0.0253(11) -0.3182(10) -0.1718(8) 0.045(3) Uani 1 d . .
H11A H -0.0589(41) -0.2870(20) -0.1370(31) 0.068 Uiso 1 calc R .
H11B H -0.0025(65) -0.3021(14) -0.2414(18) 0.068 Uiso 1 calc R .
H11C H 0.0857(28) -0.2635(12) -0.1742(48) 0.068 Uiso 1 calc R .
C12 C 0.4868(9) -0.7281(9) 0.2022(6) 0.021(2) Uani 1 d . .
C13 C 0.3107(10) -0.7151(10) 0.3303(7) 0.036(3) Uani 1 d . .
H13A H 0.3336(21) -0.7330(55) 0.4013(17) 0.055 Uiso 1 calc R .
H13B H 0.2336(22) -0.7486(48) 0.3272(44) 0.055 Uiso 1 calc R .
H13C H 0.2820(41) -0.6122(12) 0.2897(30) 0.055 Uiso 1 calc R .
C14 C 0.5003(10) -0.9471(9) 0.3464(7) 0.033(2) Uani 1 d . .
H14A H 0.4304(21) -0.9926(13) 0.3514(41) 0.050 Uiso 1 calc R .
H14B H 0.5338(59) -0.9648(9) 0.4150(17) 0.050 Uiso 1 calc R .
H14C H 0.5797(42) -0.9872(14) 0.3110(26) 0.050 Uiso 1 calc R .
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'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
C1 Re1 C1 180.0 . 2_536 ?
C1 Re1 Cl2 90.8(2) . . ?
C1 Re1 Cl2 89.2(2) 2_536 . ?
C1 Re1 Cl2 89.2(2) . 2_536 ?
C1 Re1 Cl2 90.8(2) 2_536 2_536 ?
Cl2 Re1 Cl2 180.0 . 2_536 ?
C1 Re1 Cl1 88.5(2) . 2_536 ?
C1 Re1 Cl1 91.5(2) 2_536 2_536 ?
Cl2 Re1 Cl1 90.40(8) . 2_536 ?
Cl2 Re1 Cl1 89.60(8) 2_536 2_536 ?
C1 Re1 Cl1 91.5(2) . . ?
C1 Re1 Cl1 88.5(2) 2_536 . ?
Cl2 Re1 Cl1 89.60(8) . . ?
Cl2 Re1 Cl1 90.40(8) 2_536 . ?
Cl1 Re1 Cl1 180.0 2_536 . ?
C2 Re2 C2 180.0 2_655 . ?
C2 Re2 Cl4 88.4(2) 2_655 . ?
C2 Re2 Cl4 91.6(2) . . ?
C2 Re2 Cl4 91.6(2) 2_655 2_655 ?
C2 Re2 Cl4 88.4(2) . 2_655 ?
Cl4 Re2 Cl4 180.0 . 2_655 ?
C2 Re2 Cl3 88.2(2) 2_655 . ?
C2 Re2 Cl3 91.8(2) . . ?
Cl4 Re2 Cl3 90.44(8) . . ?
Cl4 Re2 Cl3 89.56(8) 2_655 . ?
C2 Re2 Cl3 91.8(2) 2_655 2_655 ?
C2 Re2 Cl3 88.2(2) . 2_655 ?
Cl4 Re2 Cl3 89.56(8) . 2_655 ?
Cl4 Re2 Cl3 90.44(8) 2_655 2_655 ?
Cl3 Re2 Cl3 180.0 . 2_655 ?
N1 Co1 N1 180.0 2_546 . ?
N1 Co1 O2 92.2(2) 2_546 2_546 ?
N1 Co1 O2 87.8(2) . 2_546 ?
N1 Co1 O2 87.8(2) 2_546 . ?
N1 Co1 O2 92.2(2) . . ?
O2 Co1 O2 180.0 2_546 . ?
N1 Co1 O1 88.9(2) 2_546 2_546 ?
N1 Co1 O1 91.1(2) . 2_546 ?
O2 Co1 O1 89.5(2) 2_546 2_546 ?
O2 Co1 O1 90.5(2) . 2_546 ?
N1 Co1 O1 91.1(2) 2_546 . ?
N1 Co1 O1 88.9(2) . . ?
O2 Co1 O1 90.5(2) 2_546 . ?
O2 Co1 O1 89.5(2) . . ?
O1 Co1 O1 180.0 2_546 . ?
O3 Co2 O3 180.0 . 2_645 ?
O3 Co2 O4 90.1(2) . . ?
O3 Co2 O4 89.9(2) 2_645 . ?
O3 Co2 O4 89.9(2) . 2_645 ?
O3 Co2 O4 90.1(2) 2_645 2_645 ?
O4 Co2 O4 180.0 . 2_645 ?
O3 Co2 N2 88.9(2) . . ?
O3 Co2 N2 91.1(2) 2_645 . ?
O4 Co2 N2 91.4(2) . . ?
O4 Co2 N2 88.6(2) 2_645 . ?
O3 Co2 N2 91.1(2) . 2_645 ?
O3 Co2 N2 88.9(2) 2_645 2_645 ?
O4 Co2 N2 88.6(2) . 2_645 ?
O4 Co2 N2 91.4(2) 2_645 2_645 ?
N2 Co2 N2 179.999(2) . 2_645 ?
N1 C1 Re1 175.9(7) . . ?
C1 N1 Co1 161.0(6) . . ?
N2 C2 Re2 173.5(7) . . ?
C2 N2 Co2 157.8(6) . . ?
C3 O1 Co1 122.7(6) . . ?
C6 O2 Co1 122.6(5) . . ?
C9 O3 Co2 125.3(6) . . ?
C12 O4 Co2 122.2(5) . . ?
C3 N3 C4 120.6(8) . . ?
C3 N3 C5 123.7(8) . . ?
C4 N3 C5 115.5(8) . . ?
C6 N4 C7 121.7(7) . . ?
C6 N4 C8 121.4(7) . . ?
C7 N4 C8 116.8(7) . . ?
C9 N5 C11 121.3(8) . . ?
C9 N5 C10 121.3(8) . . ?
C11 N5 C10 117.4(8) . . ?
C12 N6 C14 120.4(7) . . ?
C12 N6 C13 122.8(7) . . ?
C14 N6 C13 116.7(7) . . ?
O1 C3 N3 122.5(8) . . ?
O2 C6 N4 124.8(8) . . ?
O3 C9 N5 123.5(8) . . ?
O4 C12 N6 123.3(8) . . ?
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
Re1 C1 2.129(9) . ?
Re1 C1 2.129(9) 2_536 ?
Re1 Cl2 2.337(2) . ?
Re1 Cl2 2.337(2) 2_536 ?
Re1 Cl1 2.338(2) 2_536 ?
Re1 Cl1 2.338(2) . ?
Re2 C2 2.139(9) 2_655 ?
Re2 C2 2.139(9) . ?
Re2 Cl4 2.340(2) . ?
Re2 Cl4 2.340(2) 2_655 ?
Re2 Cl3 2.344(2) . ?
Re2 Cl3 2.344(2) 2_655 ?
Co1 N1 2.095(7) 2_546 ?
Co1 N1 2.095(7) . ?
Co1 O2 2.099(5) 2_546 ?
Co1 O2 2.099(5) . ?
Co1 O1 2.110(5) 2_546 ?
Co1 O1 2.110(5) . ?
Co2 O3 2.087(5) . ?
Co2 O3 2.087(5) 2_645 ?
Co2 O4 2.093(5) . ?
Co2 O4 2.093(5) 2_645 ?
Co2 N2 2.127(7) . ?
Co2 N2 2.127(7) 2_645 ?
C1 N1 1.143(10) . ?
C2 N2 1.150(10) . ?
O1 C3 1.249(10) . ?
O2 C6 1.238(10) . ?
O3 C9 1.253(10) . ?
O4 C12 1.264(9) . ?
N3 C3 1.324(11) . ?
N3 C4 1.452(12) . ?
N3 C5 1.459(11) . ?
N4 C6 1.323(10) . ?
N4 C7 1.452(11) . ?
N4 C8 1.452(11) . ?
N5 C9 1.315(11) . ?
N5 C11 1.444(11) . ?
N5 C10 1.449(10) . ?
N6 C12 1.314(10) . ?
N6 C14 1.438(10) . ?
N6 C13 1.447(11) . ?
