#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:10:17 +0300 (Sat, 06 May 2017) $
#$Revision: 196448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/23/7042384.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_7042384
loop_
_publ_author_name
'Pérez, Damaris E'
'Smeltz, Jessica L.'
'Sommer, Roger D.'
'Boyle, Paul D.'
'Ison, Elon A.'
_publ_section_title
;
 Cationic rhenium(iii) complexes: synthesis, characterization, and
 reactivity for hydrosilylation of aldehydes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4609
_journal_page_last               4616
_journal_paper_doi               10.1039/c7dt00271h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C18 H11 Cl2 F10 N3 O Re'
_chemical_formula_weight         732.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-22 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2754(4)
_cell_length_b                   18.8021(6)
_cell_length_c                   18.9382(6)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.36
_cell_measurement_theta_min      2.42
_cell_volume                     4371.0(2)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    XS
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            231624
_diffrn_reflns_theta_full        37.91
_diffrn_reflns_theta_max         37.91
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    5.907
_exptl_absorpt_correction_T_max  0.8199
_exptl_absorpt_correction_T_min  0.5049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.349
_refine_diff_density_min         -3.039
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         11778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0285P)²+4.1132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                7996
_reflns_number_total             11778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00271h2.cif
_cod_data_source_block           x11125
_cod_depositor_comments
'Adding full bibliography for 7042384--7042386.cif.'
_cod_database_code               7042384
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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
Re1 Re 0.771966(7) 0.786730(5) 0.658621(5) 0.01296(3) Uani 1 1 d .
Cl1 Cl 0.88517(5) 0.78617(3) 0.76427(3) 0.01889(11) Uani 1 1 d .
Cl2 Cl 0.92906(5) 0.75536(3) 0.59303(3) 0.02043(11) Uani 1 1 d .
C1 C 0.7948(2) 0.88374(14) 0.64566(13) 0.0199(5) Uani 1 1 d .
O1 O 0.80875(18) 0.94472(10) 0.63811(12) 0.0297(4) Uani 1 1 d .
N1 N 0.64501(16) 0.79359(10) 0.74035(10) 0.0142(3) Uani 1 1 d .
N2 N 0.72678(16) 0.67108(11) 0.67347(10) 0.0149(4) Uani 1 1 d .
N3 N 0.66967(17) 0.77449(11) 0.58290(11) 0.0167(4) Uani 1 1 d .
C2 C 0.63401(18) 0.85616(12) 0.78433(12) 0.0138(4) Uani 1 1 d .
C3 C 0.6609(2) 0.86164(13) 0.85539(12) 0.0170(4) Uani 1 1 d .
C4 C 0.6357(2) 0.92291(14) 0.89356(13) 0.0204(5) Uani 1 1 d .
C5 C 0.5827(2) 0.97881(13) 0.86275(14) 0.0208(5) Uani 1 1 d .
C6 C 0.5571(2) 0.97501(13) 0.79184(14) 0.0186(4) Uani 1 1 d .
C7 C 0.58334(19) 0.91488(12) 0.75374(12) 0.0158(4) Uani 1 1 d .
F3 F 0.70865(13) 0.80894(8) 0.89139(8) 0.0214(3) Uani 1 1 d .
F4 F 0.66134(15) 0.92607(9) 0.96242(8) 0.0298(4) Uani 1 1 d .
F5 F 0.55594(15) 1.03645(8) 0.89999(9) 0.0306(4) Uani 1 1 d .
F6 F 0.50522(13) 1.02884(8) 0.76026(9) 0.0261(3) Uani 1 1 d .
F7 F 0.55593(12) 0.91205(8) 0.68558(8) 0.0205(3) Uani 1 1 d .
C8 C 0.6425(2) 0.72381(12) 0.77929(12) 0.0165(4) Uani 1 1 d .
H8A H 0.5792 0.7220 0.8117 0.020 Uiso 1 1 calc R
H8B H 0.7099 0.7175 0.8073 0.020 Uiso 1 1 calc R
C9 C 0.6335(2) 0.66656(13) 0.72393(13) 0.0188(4) Uani 1 1 d .
H9A H 0.6333 0.6193 0.7470 0.023 Uiso 1 1 calc R
H9B H 0.5641 0.6721 0.6979 0.023 Uiso 1 1 calc R
C10 C 0.8157(2) 0.62343(13) 0.69841(14) 0.0215(5) Uani 1 1 d .
H10A H 0.7912 0.5739 0.6962 0.032 Uiso 1 1 calc R
H10B H 0.8346 0.6355 0.7472 0.032 Uiso 1 1 calc R
H10C H 0.8799 0.6296 0.6682 0.032 Uiso 1 1 calc R
C11 C 0.6916(2) 0.64730(13) 0.60226(13) 0.0207(5) Uani 1 1 d .
H11A H 0.6511 0.6019 0.6061 0.025 Uiso 1 1 calc R
H11B H 0.7562 0.6392 0.5720 0.025 Uiso 1 1 calc R
C12 C 0.6193(2) 0.70362(13) 0.56935(14) 0.0211(5) Uani 1 1 d .
H12A H 0.6128 0.6954 0.5179 0.025 Uiso 1 1 calc R
H12B H 0.5456 0.7016 0.5904 0.025 Uiso 1 1 calc R
C13 C 0.6313(2) 0.82689(13) 0.53450(12) 0.0166(4) Uani 1 1 d .
C14 C 0.5257(2) 0.85326(13) 0.53851(12) 0.0182(4) Uani 1 1 d .
C15 C 0.4874(2) 0.90384(14) 0.49184(14) 0.0218(5) Uani 1 1 d .
C16 C 0.5541(2) 0.92774(14) 0.43830(14) 0.0243(5) Uani 1 1 d .
C17 C 0.6575(2) 0.90139(15) 0.43170(13) 0.0259(6) Uani 1 1 d .
C18 C 0.6962(2) 0.85167(14) 0.47930(13) 0.0212(5) Uani 1 1 d .
F14 F 0.45804(12) 0.82843(9) 0.58806(8) 0.0237(3) Uani 1 1 d .
F15 F 0.38537(14) 0.92864(9) 0.49822(9) 0.0307(4) Uani 1 1 d .
F16 F 0.51646(17) 0.97623(9) 0.39266(9) 0.0371(4) Uani 1 1 d .
F17 F 0.72083(16) 0.92332(11) 0.37818(9) 0.0385(5) Uani 1 1 d .
F18 F 0.79652(14) 0.82584(10) 0.47019(9) 0.0310(4) Uani 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C1 Re1 N3 96.74(10)
C1 Re1 N1 98.15(9)
N3 Re1 N1 93.97(8)
C1 Re1 N2 174.44(9)
N3 Re1 N2 79.47(8)
N1 Re1 N2 78.18(7)
C1 Re1 Cl2 93.00(8)
N3 Re1 Cl2 96.37(6)
N1 Re1 Cl2 163.79(5)
N2 Re1 Cl2 91.46(5)
C1 Re1 Cl1 91.53(8)
N3 Re1 Cl1 170.40(6)
N1 Re1 Cl1 80.01(6)
N2 Re1 Cl1 91.93(5)
Cl2 Re1 Cl1 88.01(2)
O1 C1 Re1 179.4(2)
C2 N1 C8 115.12(18)
C2 N1 Re1 121.23(14)
C8 N1 Re1 107.95(14)
C11 N2 C10 108.67(19)
C11 N2 C9 109.93(19)
C10 N2 C9 108.94(19)
C11 N2 Re1 104.36(14)
C10 N2 Re1 115.99(15)
C9 N2 Re1 108.80(14)
C13 N3 C12 111.73(19)
C13 N3 Re1 127.82(16)
C12 N3 Re1 120.44(16)
C3 C2 C7 116.7(2)
C3 C2 N1 126.5(2)
C7 C2 N1 116.5(2)
F3 C3 C2 122.9(2)
F3 C3 C4 116.4(2)
C2 C3 C4 120.7(2)
F4 C4 C5 119.5(2)
F4 C4 C3 119.2(2)
C5 C4 C3 121.3(2)
F5 C5 C4 121.1(2)
F5 C5 C6 120.0(2)
C4 C5 C6 118.9(2)
F6 C6 C7 119.8(2)
F6 C6 C5 120.3(2)
C7 C6 C5 119.9(2)
F7 C7 C6 118.7(2)
F7 C7 C2 118.9(2)
C6 C7 C2 122.4(2)
N1 C8 C9 106.46(19)
N1 C8 H8A 110.4
C9 C8 H8A 110.4
N1 C8 H8B 110.4
C9 C8 H8B 110.4
H8A C8 H8B 108.6
N2 C9 C8 110.39(19)
N2 C9 H9A 109.6
C8 C9 H9A 109.6
N2 C9 H9B 109.6
C8 C9 H9B 109.6
H9A C9 H9B 108.1
N2 C10 H10A 109.5
N2 C10 H10B 109.5
H10A C10 H10B 109.5
N2 C10 H10C 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
N2 C11 C12 109.5(2)
N2 C11 H11A 109.8
C12 C11 H11A 109.8
N2 C11 H11B 109.8
C12 C11 H11B 109.8
H11A C11 H11B 108.2
N3 C12 C11 108.1(2)
N3 C12 H12A 110.1
C11 C12 H12A 110.1
N3 C12 H12B 110.1
C11 C12 H12B 110.1
H12A C12 H12B 108.4
C14 C13 C18 117.0(2)
C14 C13 N3 121.3(2)
C18 C13 N3 121.6(2)
F14 C14 C15 118.6(2)
F14 C14 C13 119.5(2)
C15 C14 C13 121.9(2)
F15 C15 C16 120.5(2)
F15 C15 C14 119.9(2)
C16 C15 C14 119.6(2)
F16 C16 C17 120.5(3)
F16 C16 C15 119.5(3)
C17 C16 C15 120.0(2)
F17 C17 C16 119.7(2)
F17 C17 C18 120.0(3)
C16 C17 C18 120.3(2)
F18 C18 C17 118.6(2)
F18 C18 C13 120.1(2)
C17 C18 C13 121.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Re1 C1 1.862(3)
Re1 N3 1.920(2)
Re1 N1 2.200(2)
Re1 N2 2.262(2)
Re1 Cl2 2.3685(6)
Re1 Cl1 2.4361(6)
C1 O1 1.168(3)
N1 C2 1.448(3)
N1 C8 1.505(3)
N2 C11 1.485(3)
N2 C10 1.489(3)
N2 C9 1.494(3)
N3 C13 1.426(3)
N3 C12 1.491(3)
C2 C3 1.389(3)
C2 C7 1.393(3)
C3 F3 1.338(3)
C3 C4 1.395(3)
C4 F4 1.343(3)
C4 C5 1.367(4)
C5 F5 1.334(3)
C5 C6 1.381(4)
C6 F6 1.337(3)
C6 C7 1.379(3)
C7 F7 1.335(3)
C8 C9 1.507(3)
C8 H8A 0.9900
C8 H8B 0.9900
C9 H9A 0.9900
C9 H9B 0.9900
C10 H10A 0.9800
C10 H10B 0.9800
C10 H10C 0.9800
C11 C12 1.515(4)
C11 H11A 0.9900
C11 H11B 0.9900
C12 H12A 0.9900
C12 H12B 0.9900
C13 C14 1.391(3)
C13 C18 1.394(4)
C14 F14 1.337(3)
C14 C15 1.381(3)
C15 F15 1.342(3)
C15 C16 1.378(4)
C16 F16 1.339(3)
C16 C17 1.368(4)
C17 F17 1.342(3)
C17 C18 1.383(4)
C18 F18 1.335(3)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N3 Re1 C1 O1 119(30)
N1 Re1 C1 O1 24(30)
N2 Re1 C1 O1 72(30)
Cl2 Re1 C1 O1 -144(30)
Cl1 Re1 C1 O1 -56(30)
C1 Re1 N1 C2 -22.89(19)
N3 Re1 N1 C2 -120.28(17)
N2 Re1 N1 C2 161.35(18)
Cl2 Re1 N1 C2 110.2(2)
Cl1 Re1 N1 C2 67.24(16)
C1 Re1 N1 C8 -158.79(16)
N3 Re1 N1 C8 103.81(15)
N2 Re1 N1 C8 25.45(14)
Cl2 Re1 N1 C8 -25.8(3)
Cl1 Re1 N1 C8 -68.67(14)
C1 Re1 N2 C11 72.8(10)
N3 Re1 N2 C11 25.55(15)
N1 Re1 N2 C11 121.91(15)
Cl2 Re1 N2 C11 -70.66(14)
Cl1 Re1 N2 C11 -158.72(14)
C1 Re1 N2 C10 -167.7(9)
N3 Re1 N2 C10 145.05(18)
N1 Re1 N2 C10 -118.59(17)
Cl2 Re1 N2 C10 48.84(16)
Cl1 Re1 N2 C10 -39.22(16)
C1 Re1 N2 C9 -44.5(10)
N3 Re1 N2 C9 -91.76(16)
N1 Re1 N2 C9 4.60(15)
Cl2 Re1 N2 C9 172.03(14)
Cl1 Re1 N2 C9 83.98(14)
C1 Re1 N3 C13 1.2(2)
N1 Re1 N3 C13 99.9(2)
N2 Re1 N3 C13 177.1(2)
Cl2 Re1 N3 C13 -92.6(2)
Cl1 Re1 N3 C13 150.6(3)
C1 Re1 N3 C12 -178.32(19)
N1 Re1 N3 C12 -79.61(19)
N2 Re1 N3 C12 -2.43(18)
Cl2 Re1 N3 C12 87.88(18)
Cl1 Re1 N3 C12 -28.9(5)
C8 N1 C2 C3 25.3(3)
Re1 N1 C2 C3 -107.7(2)
C8 N1 C2 C7 -149.1(2)
Re1 N1 C2 C7 77.8(2)
C7 C2 C3 F3 179.2(2)
N1 C2 C3 F3 4.7(4)
C7 C2 C3 C4 1.2(4)
N1 C2 C3 C4 -173.2(2)
F3 C3 C4 F4 0.9(4)
C2 C3 C4 F4 179.0(2)
F3 C3 C4 C5 -177.2(2)
C2 C3 C4 C5 0.9(4)
F4 C4 C5 F5 -0.1(4)
C3 C4 C5 F5 178.0(2)
F4 C4 C5 C6 179.7(2)
C3 C4 C5 C6 -2.1(4)
F5 C5 C6 F6 -0.2(4)
C4 C5 C6 F6 179.9(2)
F5 C5 C6 C7 -179.0(2)
C4 C5 C6 C7 1.2(4)
F6 C6 C7 F7 0.1(3)
C5 C6 C7 F7 178.8(2)
F6 C6 C7 C2 -177.7(2)
C5 C6 C7 C2 1.0(4)
C3 C2 C7 F7 -180.0(2)
N1 C2 C7 F7 -4.9(3)
C3 C2 C7 C6 -2.2(3)
N1 C2 C7 C6 172.9(2)
C2 N1 C8 C9 169.50(19)
Re1 N1 C8 C9 -51.6(2)
C11 N2 C9 C8 -148.3(2)
C10 N2 C9 C8 92.7(2)
Re1 N2 C9 C8 -34.6(2)
N1 C8 C9 N2 57.9(2)
C10 N2 C11 C12 -167.9(2)
C9 N2 C11 C12 73.0(3)
Re1 N2 C11 C12 -43.5(2)
C13 N3 C12 C11 159.2(2)
Re1 N3 C12 C11 -21.2(3)
N2 C11 C12 N3 43.5(3)
C12 N3 C13 C14 71.6(3)
Re1 N3 C13 C14 -108.0(2)
C12 N3 C13 C18 -105.6(3)
Re1 N3 C13 C18 74.9(3)
C18 C13 C14 F14 176.4(2)
N3 C13 C14 F14 -0.9(3)
C18 C13 C14 C15 -2.5(4)
N3 C13 C14 C15 -179.8(2)
F14 C14 C15 F15 2.1(3)
C13 C14 C15 F15 -179.0(2)
F14 C14 C15 C16 -177.0(2)
C13 C14 C15 C16 1.9(4)
F15 C15 C16 F16 0.2(4)
C14 C15 C16 F16 179.3(2)
F15 C15 C16 C17 -179.1(2)
C14 C15 C16 C17 -0.1(4)
F16 C16 C17 F17 -1.3(4)
C15 C16 C17 F17 178.0(2)
F16 C16 C17 C18 179.5(2)
C15 C16 C17 C18 -1.1(4)
F17 C17 C18 F18 -0.8(4)
C16 C17 C18 F18 178.4(2)
F17 C17 C18 C13 -178.7(2)
C16 C17 C18 C13 0.5(4)
C14 C13 C18 F18 -176.5(2)
N3 C13 C18 F18 0.7(4)
C14 C13 C18 C17 1.3(4)
N3 C13 C18 C17 178.6(2)
