#------------------------------------------------------------------------------
#$Date: 2019-11-23 18:02:52 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/49/7124918.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_7124918
loop_
_publ_author_name
'Feng, Xiaowen'
'Liu, Jun-Liang'
'Pedersen, Kasper S.'
'Nehrkorn, Joscha'
'Schnegg, Alexander'
'Holldack, Karsten'
'Bendix, Jesper'
'Sigrist, Marc'
'Mutka, Hannu'
'Samohvalov, Dumitru'
'Aguilà, David'
'Tong, Ming-Liang'
'Long, Jeffrey R.'
'Clérac, Rodolphe'
_publ_section_title
;
 Multifaceted magnetization dynamics in the mononuclear complex
 [ReIVCl₄(CN)₂]².
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12905
_journal_page_last               12908
_journal_paper_doi               10.1039/c6cc05473k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C42 H90 Cl4 N6 O2 Re'
_chemical_formula_weight         1039.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-29 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                64.8219(16)
_cell_angle_beta                 75.0617(17)
_cell_angle_gamma                82.2082(17)
_cell_formula_units_Z            1
_cell_length_a                   10.4031(6)
_cell_length_b                   11.9265(7)
_cell_length_c                   11.9819(7)
_cell_measurement_reflns_used    8821
_cell_measurement_temperature    50(2)
_cell_measurement_theta_max      28.012
_cell_measurement_theta_min      2.466
_cell_volume                     1299.34(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      50(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ω/2θ-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'I\mS microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.850
_diffrn_reflns_theta_min         2.466
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4567
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       chip
_exptl_crystal_F_000             543
_refine_diff_density_max         4.422
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1105P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5558
_reflns_number_total             6646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc05473k2.cif
_cod_data_source_block           ReCl4CN2_50K
_cod_database_code               7124918
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Re1 Re -0.5000 0.5000 0.5000 0.01422(14) Uani 1 2 d S . P
Cl1 Cl -0.43971(16) 0.70704(14) 0.40870(15) 0.0191(3) Uani 1 1 d . . .
Cl2 Cl -0.45060(15) 0.47603(14) 0.68725(14) 0.0175(3) Uani 1 1 d . . .
N1 N -0.1898(5) 0.4301(5) 0.3996(5) 0.0162(11) Uani 1 1 d . . .
C1 C -0.2978(5) 0.4524(5) 0.4337(5) 0.0078(11) Uani 1 1 d . . .
O1 O -0.0907(4) 1.0887(4) 0.1668(4) 0.0145(9) Uani 1 1 d . . .
N3 N -0.2779(6) 1.1253(5) 0.2943(5) 0.0197(12) Uani 1 1 d . . .
C18 C -0.3587(7) 1.0707(7) 0.2475(7) 0.0218(14) Uani 1 1 d . . .
H18A H -0.4347 1.1266 0.2239 0.033 Uiso 1 1 calc R U .
H18B H -0.3911 0.9907 0.3139 0.033 Uiso 1 1 calc R U .
H18C H -0.3045 1.0585 0.1733 0.033 Uiso 1 1 calc R U .
C19 C -0.3487(6) 1.1717(6) 0.3869(6) 0.0186(13) Uani 1 1 d . . .
H19A H -0.3905 1.1028 0.4640 0.028 Uiso 1 1 calc R U .
H19B H -0.4174 1.2324 0.3530 0.028 Uiso 1 1 calc R U .
H19C H -0.2864 1.2113 0.4069 0.028 Uiso 1 1 calc R U .
C20 C -0.1454(6) 1.1299(5) 0.2483(6) 0.0149(12) Uani 1 1 d . . .
C21 C -0.0631(7) 1.1861(7) 0.2979(7) 0.0214(14) Uani 1 1 d . . .
H21A H 0.0293 1.1921 0.2495 0.032 Uiso 1 1 calc R U .
H21B H -0.0659 1.1335 0.3873 0.032 Uiso 1 1 calc R U .
H21C H -0.0993 1.2690 0.2888 0.032 Uiso 1 1 calc R U .
N2 N 0.0402(5) 0.7485(4) 0.2438(4) 0.0093(9) Uani 1 1 d . . .
C2 C 0.1305(5) 0.8499(5) 0.2213(5) 0.0083(11) Uani 1 1 d . . .
H2A H 0.1873 0.8752 0.1349 0.010 Uiso 1 1 calc R U .
H2B H 0.0741 0.9228 0.2244 0.010 Uiso 1 1 calc R U .
C3 C 0.2195(6) 0.8161(5) 0.3130(5) 0.0103(11) Uani 1 1 d . . .
H3A H 0.2735 0.7405 0.3152 0.012 Uiso 1 1 calc R U .
H3B H 0.1647 0.7990 0.3992 0.012 Uiso 1 1 calc R U .
C4 C 0.3103(6) 0.9234(6) 0.2711(5) 0.0134(12) Uani 1 1 d . . .
H4A H 0.3536 0.9105 0.3403 0.016 Uiso 1 1 calc R U .
H4B H 0.2565 1.0016 0.2536 0.016 Uiso 1 1 calc R U .
C5 C 0.4169(6) 0.9346(6) 0.1529(6) 0.0178(13) Uani 1 1 d . . .
H5A H 0.3748 0.9569 0.0816 0.027 Uiso 1 1 calc R U .
H5B H 0.4659 0.8552 0.1678 0.027 Uiso 1 1 calc R U .
H5C H 0.4787 0.9990 0.1333 0.027 Uiso 1 1 calc R U .
C6 C 0.1192(6) 0.6402(5) 0.2242(6) 0.0117(11) Uani 1 1 d . . .
H6A H 0.0562 0.5782 0.2374 0.014 Uiso 1 1 calc R U .
H6B H 0.1723 0.6011 0.2897 0.014 Uiso 1 1 calc R U .
C7 C 0.2132(6) 0.6716(5) 0.0945(5) 0.0125(12) Uani 1 1 d . . .
H7A H 0.1655 0.7256 0.0277 0.015 Uiso 1 1 calc R U .
H7B H 0.2892 0.7176 0.0877 0.015 Uiso 1 1 calc R U .
C8 C 0.2646(6) 0.5550(6) 0.0743(6) 0.0160(13) Uani 1 1 d . . .
H8A H 0.1885 0.5091 0.0809 0.019 Uiso 1 1 calc R U .
H8B H 0.3120 0.5009 0.1412 0.019 Uiso 1 1 calc R U .
C9 C 0.3599(7) 0.5860(6) -0.0567(6) 0.0198(14) Uani 1 1 d . . .
H9A H 0.3129 0.6391 -0.1231 0.030 Uiso 1 1 calc R U .
H9B H 0.3908 0.5091 -0.0675 0.030 Uiso 1 1 calc R U .
H9C H 0.4365 0.6295 -0.0625 0.030 Uiso 1 1 calc R U .
C10 C -0.0494(6) 0.8096(5) 0.1499(5) 0.0102(11) Uani 1 1 d . . .
H10A H -0.1086 0.8713 0.1750 0.012 Uiso 1 1 calc R U .
H10B H 0.0076 0.8557 0.0657 0.012 Uiso 1 1 calc R U .
C11 C -0.1358(6) 0.7256(5) 0.1360(5) 0.0108(11) Uani 1 1 d . . .
H11A H -0.1915 0.6752 0.2194 0.013 Uiso 1 1 calc R U .
H11B H -0.0794 0.6688 0.1014 0.013 Uiso 1 1 calc R U .
C12 C -0.2241(6) 0.8085(6) 0.0455(6) 0.0134(12) Uani 1 1 d . . .
H12A H -0.2845 0.8604 0.0841 0.016 Uiso 1 1 calc R U .
H12B H -0.1674 0.8644 -0.0343 0.016 Uiso 1 1 calc R U .
C13 C -0.3060(7) 0.7321(6) 0.0167(6) 0.0197(14) Uani 1 1 d . . .
H13A H -0.3614 0.7876 -0.0410 0.030 Uiso 1 1 calc R U .
H13B H -0.3631 0.6775 0.0955 0.030 Uiso 1 1 calc R U .
H13C H -0.2463 0.6819 -0.0231 0.030 Uiso 1 1 calc R U .
C14 C -0.0398(6) 0.6959(5) 0.3790(5) 0.0107(11) Uani 1 1 d . . .
H14A H 0.0223 0.6505 0.4350 0.013 Uiso 1 1 calc R U .
H14B H -0.1012 0.6348 0.3873 0.013 Uiso 1 1 calc R U .
C15 C -0.1210(6) 0.7890(5) 0.4264(5) 0.0105(11) Uani 1 1 d . . .
H15A H -0.1917 0.8282 0.3789 0.013 Uiso 1 1 calc R U .
H15B H -0.0629 0.8549 0.4132 0.013 Uiso 1 1 calc R U .
C16 C -0.1832(6) 0.7222(6) 0.5670(5) 0.0141(12) Uani 1 1 d . U .
H16A H -0.1117 0.6853 0.6140 0.017 Uiso 1 1 calc R U .
H16B H -0.2377 0.6540 0.5797 0.017 Uiso 1 1 calc R U .
C17 C -0.2712(7) 0.8110(6) 0.6197(6) 0.0167(13) Uani 1 1 d . . .
H17A H -0.3502 0.8366 0.5836 0.025 Uiso 1 1 calc R U .
H17B H -0.2207 0.8841 0.5972 0.025 Uiso 1 1 calc R U .
H17C H -0.2986 0.7686 0.7120 0.025 Uiso 1 1 calc R U .
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'
Cl Cl 0.1484 0.1585 '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'
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
C1 Re1 C1 180.0 . 2_466
C1 Re1 Cl2 89.92(15) . .
C1 Re1 Cl2 90.08(15) 2_466 .
C1 Re1 Cl2 90.08(15) . 2_466
C1 Re1 Cl2 89.92(15) 2_466 2_466
Cl2 Re1 Cl2 180.00(7) . 2_466
C1 Re1 Cl1 88.28(15) . .
C1 Re1 Cl1 91.72(15) 2_466 .
Cl2 Re1 Cl1 89.82(5) . .
Cl2 Re1 Cl1 90.19(5) 2_466 .
C1 Re1 Cl1 91.72(15) . 2_466
C1 Re1 Cl1 88.28(15) 2_466 2_466
Cl2 Re1 Cl1 90.19(5) . 2_466
Cl2 Re1 Cl1 89.81(5) 2_466 2_466
Cl1 Re1 Cl1 180.0 . 2_466
N1 C1 Re1 177.8(5) . .
C20 N3 C19 124.8(6) . .
C20 N3 C18 118.9(5) . .
C19 N3 C18 116.3(5) . .
O1 C20 N3 121.2(6) . .
O1 C20 C21 120.4(6) . .
N3 C20 C21 118.4(6) . .
C6 N2 C14 105.6(4) . .
C6 N2 C2 111.6(4) . .
C14 N2 C2 111.3(4) . .
C6 N2 C10 111.4(4) . .
C14 N2 C10 111.7(4) . .
C2 N2 C10 105.5(4) . .
C3 C2 N2 115.8(5) . .
C2 C3 C4 109.0(5) . .
C3 C4 C5 111.6(5) . .
N2 C6 C7 115.3(5) . .
C8 C7 C6 110.9(5) . .
C7 C8 C9 111.2(5) . .
C11 C10 N2 117.3(5) . .
C10 C11 C12 107.5(5) . .
C13 C12 C11 111.4(5) . .
N2 C14 C15 116.2(5) . .
C14 C15 C16 109.0(5) . .
C15 C16 C17 111.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 2.140(5) .
Re1 C1 2.140(5) 2_466
Re1 Cl2 2.3212(15) .
Re1 Cl2 2.3213(15) 2_466
Re1 Cl1 2.3357(16) .
Re1 Cl1 2.3357(16) 2_466
N1 C1 1.128(8) .
O1 C20 1.251(7) .
N3 C20 1.345(9) .
N3 C19 1.439(8) .
N3 C18 1.466(9) .
C20 C21 1.513(9) .
N2 C6 1.507(7) .
N2 C14 1.514(7) .
N2 C2 1.523(7) .
N2 C10 1.524(7) .
C2 C3 1.507(8) .
C3 C4 1.522(8) .
C4 C5 1.524(8) .
C6 C7 1.527(8) .
C7 C8 1.516(8) .
C8 C9 1.545(8) .
C10 C11 1.517(8) .
C11 C12 1.533(8) .
C12 C13 1.519(8) .
C14 C15 1.518(8) .
C15 C16 1.525(8) .
C16 C17 1.538(8) .
