#------------------------------------------------------------------------------
#$Date: 2018-01-17 08:26:30 +0200 (Wed, 17 Jan 2018) $
#$Revision: 205310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/09/2020910.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020910
loop_
_publ_author_name
'Pinto, Miguel'
'Chakraborty, Indranil'
'Martinez-Gonzalez, Jorge'
'Mascharak, Pradip'
_publ_section_title
;
 Synthesis and structures of photoactive rhenium carbonyl complexes
 derived from 2-(pyridin-2-yl)-1,3-benzothiazole,
 2-(quinolin-2-yl)-1,3-benzothiazole and 1,10-phenanthroline
;
_journal_coeditor_code           OV3097
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              923
_journal_page_last               929
_journal_paper_doi               10.1107/S2053229617014644
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Re (C7 H7 N) (C12 H8 N2 S) (C O)3] (C F3 S O3), C H2 Cl2'
_chemical_formula_moiety         'C22 H15 N3 O3 Re S +, C F3 O3 S -, C H2 Cl2'
_chemical_formula_sum            'C24 H17 Cl2 F3 N3 O6 Re S2'
_chemical_formula_weight         821.62
_chemical_name_systematic
;fac-Tricarbonyl[2-(pyridin-2-yl)-1,3-benzothiazole-κ²N,N'](4-vinylpyridine-κN)rhenium(I)
trifluoromethanesulfonate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                92.88
_cell_angle_beta                 104.12
_cell_angle_gamma                91.19
_cell_formula_units_Z            2
_cell_length_a                   8.596
_cell_length_b                   11.217
_cell_length_c                   15.161
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      2.22
_cell_volume                     1415.063
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω-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  0.0171
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13569
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_min         2.224
_exptl_absorpt_coefficient_mu    4.695
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       yellow
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.727
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0280P)²+1.0417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                5462
_reflns_number_total             5706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ov3097sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1415.1
_cod_database_code               2020910
_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.
;
_shelx_estimated_absorpt_t_min   0.454
_shelx_estimated_absorpt_t_max   0.539
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Re Re1 0.37292(2) 0.17999(2) 0.65195(2) 0.03390(5) Uani d 1
S S1 0.91621(9) 0.27277(8) 0.75416(6) 0.04765(18) Uani d 1
S S2 0.22083(10) 0.78971(7) 0.88275(6) 0.04771(18) Uani d 1
Cl Cl1 0.74059(15) 0.33457(11) 0.33575(8) 0.0802(3) Uani d 1
Cl Cl2 0.7749(3) 0.19678(14) 0.49609(10) 0.1200(6) Uani d 1
N N2 0.6108(3) 0.2687(2) 0.68311(16) 0.0345(5) Uani d 1
N N1 0.5393(3) 0.0481(2) 0.71952(16) 0.0355(5) Uani d 1
N N3 0.3615(3) 0.2478(2) 0.78933(17) 0.0375(5) Uani d 1
O O3 0.0641(3) 0.0274(2) 0.6296(2) 0.0664(7) Uani d 1
O O2 0.1593(3) 0.3798(2) 0.5672(2) 0.0696(8) Uani d 1
O O1 0.3678(4) 0.0924(3) 0.45629(18) 0.0756(8) Uani d 1
F F3 0.2736(4) 0.7717(3) 1.05892(17) 0.1007(9) Uani d 1
O O4 0.0894(4) 0.7052(3) 0.8681(2) 0.0722(8) Uani d 1
C C9 0.7293(3) 0.2031(3) 0.72362(18) 0.0360(6) Uani d 1
C C8 0.6983(3) 0.0808(3) 0.74174(18) 0.0359(6) Uani d 1
O O5 0.3729(4) 0.7382(3) 0.8888(2) 0.0835(9) Uani d 1
O O6 0.1888(4) 0.8922(3) 0.8294(2) 0.0755(8) Uani d 1
C C15 0.6678(4) 0.3837(3) 0.6717(2) 0.0382(6) Uani d 1
F F2 0.3448(4) 0.9374(3) 1.0232(2) 0.1087(11) Uani d 1
F F1 0.0976(4) 0.8966(4) 1.0041(2) 0.1292(14) Uani d 1
C C3 0.1794(4) 0.0841(3) 0.6381(2) 0.0448(7) Uani d 1
C C2 0.2411(4) 0.3045(3) 0.5991(2) 0.0458(7) Uani d 1
C C10 0.8327(4) 0.4019(3) 0.7080(2) 0.0416(6) Uani d 1
C C7 0.8156(4) 0.0027(3) 0.7783(2) 0.0449(7) Uani d 1
H H7 0.923386 0.026868 0.791705 0.054 Uiso calc 1
C C4 0.4982(4) -0.0625(3) 0.7373(2) 0.0439(7) Uani d 1
H H4 0.390124 -0.085779 0.723494 0.053 Uiso calc 1
C C5 0.6111(4) -0.1431(3) 0.7755(2) 0.0502(8) Uani d 1
H H5 0.578560 -0.218616 0.788168 0.060 Uiso calc 1
C C14 0.5785(4) 0.4756(3) 0.6304(3) 0.0512(8) Uani d 1
H H14 0.468783 0.464773 0.605168 0.061 Uiso calc 1
C C1 0.3755(4) 0.1233(3) 0.5305(2) 0.0482(7) Uani d 1
C C20 0.3243(4) 0.1756(3) 0.8500(2) 0.0448(7) Uani d 1
H H20 0.323396 0.093476 0.837932 0.054 Uiso calc 1
C C6 0.7717(4) -0.1113(3) 0.7948(2) 0.0500(8) Uani d 1
H H6 0.849058 -0.165633 0.818554 0.060 Uiso calc 1
C C12 0.8187(5) 0.6011(3) 0.6659(3) 0.0612(9) Uani d 1
H H12 0.867195 0.675582 0.664333 0.073 Uiso calc 1
C C18 0.2872(4) 0.3379(3) 0.9504(2) 0.0536(8) Uani d 1
C C17 0.3301(5) 0.4135(3) 0.8890(3) 0.0584(9) Uani d 1
H H17 0.333762 0.495886 0.900443 0.070 Uiso calc 1
C C19 0.2876(4) 0.2176(3) 0.9289(2) 0.0524(8) Uani d 1
H H19 0.262615 0.163612 0.968407 0.063 Uiso calc 1
C C16 0.3666(4) 0.3658(3) 0.8118(2) 0.0493(8) Uani d 1
H H16 0.396748 0.417858 0.772587 0.059 Uiso calc 1
C C13 0.6557(5) 0.5841(3) 0.6276(3) 0.0592(9) Uani d 1
H H13 0.597422 0.646636 0.599494 0.071 Uiso calc 1
C C23 0.2343(5) 0.8518(4) 0.9978(3) 0.0669(10) Uani d 1
C C11 0.9094(4) 0.5116(3) 0.7059(3) 0.0547(8) Uani d 1
H H11 1.019058 0.523383 0.730937 0.066 Uiso calc 1
C C21 0.2365(6) 0.3814(4) 1.0324(3) 0.0800(13) Uani d 1
H H21 0.217768 0.323987 1.071153 0.096 Uiso calc 1
C C22 0.2166(10) 0.4861(6) 1.0545(4) 0.138(3) Uani d 1
H H22A 0.233867 0.546703 1.018018 0.166 Uiso calc 1
H H22B 0.184379 0.504449 1.107744 0.166 Uiso calc 1
C C24 0.7974(8) 0.3360(6) 0.4520(4) 0.122(2) Uani d 1
H H24A 0.734101 0.393304 0.476786 0.146 Uiso calc 1
H H24B 0.909018 0.362895 0.472135 0.146 Uiso calc 1
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'
S S 0.1246 0.1234 '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_publ_flag
C2 Re1 C1 87.73(14) y
C2 Re1 C3 87.46(14) y
C1 Re1 C3 87.51(14) y
C2 Re1 N2 101.15(11) y
C1 Re1 N2 95.57(12) y
C3 Re1 N2 170.94(11) y
C2 Re1 N1 175.15(11) y
C1 Re1 N1 94.91(12) y
C3 Re1 N1 96.70(11) y
N2 Re1 N1 74.58(9) y
C2 Re1 N3 90.44(12) y
C1 Re1 N3 177.94(11) y
C3 Re1 N3 91.46(12) y
N2 Re1 N3 85.71(9) y
N1 Re1 N3 86.98(9) y
C9 S1 C10 89.36(14) ?
O5 S2 O4 114.5(2) ?
O5 S2 O6 116.1(2) ?
O4 S2 O6 114.31(18) ?
O5 S2 C23 103.8(2) ?
O4 S2 C23 103.0(2) ?
O6 S2 C23 102.7(2) ?
C9 N2 C15 110.7(2) ?
C9 N2 Re1 114.97(19) ?
C15 N2 Re1 134.31(19) ?
C4 N1 C8 117.8(2) ?
C4 N1 Re1 125.6(2) ?
C8 N1 Re1 116.52(19) ?
C16 N3 C20 116.0(3) ?
C16 N3 Re1 121.4(2) ?
C20 N3 Re1 121.9(2) ?
N2 C9 C8 120.2(3) ?
N2 C9 S1 116.0(2) ?
C8 C9 S1 123.7(2) ?
N1 C8 C7 122.1(3) ?
N1 C8 C9 113.5(2) ?
C7 C8 C9 124.4(3) ?
C14 C15 C10 119.6(3) ?
C14 C15 N2 126.9(3) ?
C10 C15 N2 113.5(3) ?
O3 C3 Re1 179.7(4) ?
O2 C2 Re1 179.2(3) ?
C11 C10 C15 121.6(3) ?
C11 C10 S1 128.0(3) ?
C15 C10 S1 110.4(2) ?
C6 C7 C8 119.4(3) ?
C6 C7 H7 120.3 ?
C8 C7 H7 120.3 ?
N1 C4 C5 122.2(3) ?
N1 C4 H4 118.9 ?
C5 C4 H4 118.9 ?
C6 C5 C4 119.8(3) ?
C6 C5 H5 120.1 ?
C4 C5 H5 120.1 ?
C15 C14 C13 118.5(3) ?
C15 C14 H14 120.8 ?
C13 C14 H14 120.8 ?
O1 C1 Re1 175.7(3) ?
N3 C20 C19 123.1(3) ?
N3 C20 H20 118.5 ?
C19 C20 H20 118.5 ?
C5 C6 C7 118.6(3) ?
C5 C6 H6 120.7 ?
C7 C6 H6 120.7 ?
C11 C12 C13 121.6(3) ?
C11 C12 H12 119.2 ?
C13 C12 H12 119.2 ?
C19 C18 C17 116.2(3) ?
C19 C18 C21 120.2(4) ?
C17 C18 C21 123.5(4) ?
C16 C17 C18 119.8(3) ?
C16 C17 H17 120.1 ?
C18 C17 H17 120.1 ?
C20 C19 C18 121.0(3) ?
C20 C19 H19 119.5 ?
C18 C19 H19 119.5 ?
N3 C16 C17 123.8(3) ?
N3 C16 H16 118.1 ?
C17 C16 H16 118.1 ?
C14 C13 C12 121.0(3) ?
C14 C13 H13 119.5 ?
C12 C13 H13 119.5 ?
F1 C23 F2 107.3(4) ?
F1 C23 F3 108.6(4) ?
F2 C23 F3 105.1(4) ?
F1 C23 S2 110.7(3) ?
F2 C23 S2 112.7(3) ?
F3 C23 S2 112.2(3) ?
C12 C11 C10 117.7(3) ?
C12 C11 H11 121.2 ?
C10 C11 H11 121.2 ?
C22 C21 C18 126.4(5) ?
C22 C21 H21 116.8 ?
C18 C21 H21 116.8 ?
C21 C22 H22A 120.0 ?
C21 C22 H22B 120.0 ?
H22A C22 H22B 120.0 ?
Cl1 C24 Cl2 113.9(3) ?
Cl1 C24 H24A 108.8 ?
Cl2 C24 H24A 108.8 ?
Cl1 C24 H24B 108.8 ?
Cl2 C24 H24B 108.8 ?
H24A C24 H24B 107.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 C2 1.900(3) y
Re1 C1 1.923(3) y
Re1 C3 1.924(3) y
Re1 N2 2.189(2) y
Re1 N1 2.193(2) y
Re1 N3 2.207(2) y
S1 C9 1.719(3) ?
S1 C10 1.733(3) ?
S2 O5 1.424(3) ?
S2 O4 1.427(3) ?
S2 O6 1.432(3) ?
S2 C23 1.822(4) ?
Cl1 C24 1.709(6) ?
Cl2 C24 1.755(7) ?
N2 C9 1.315(4) ?
N2 C15 1.405(4) ?
N1 C4 1.341(4) ?
N1 C8 1.363(4) ?
N3 C16 1.346(4) ?
N3 C20 1.346(4) ?
O3 C3 1.143(4) ?
O2 C2 1.159(4) ?
O1 C1 1.146(4) ?
F3 C23 1.312(5) ?
C9 C8 1.445(4) ?
C8 C7 1.380(4) ?
C15 C14 1.381(4) ?
C15 C10 1.396(4) ?
F2 C23 1.311(5) ?
F1 C23 1.310(5) ?
C10 C11 1.390(4) ?
C7 C6 1.379(5) ?
C7 H7 0.9300 ?
C4 C5 1.381(4) ?
C4 H4 0.9300 ?
C5 C6 1.375(5) ?
C5 H5 0.9300 ?
C14 C13 1.382(5) ?
C14 H14 0.9300 ?
C20 C19 1.373(5) ?
C20 H20 0.9300 ?
C6 H6 0.9300 ?
C12 C11 1.359(5) ?
C12 C13 1.385(6) ?
C12 H12 0.9300 ?
C18 C19 1.373(5) ?
C18 C17 1.399(5) ?
C18 C21 1.478(5) ?
C17 C16 1.371(5) ?
C17 H17 0.9300 ?
C19 H19 0.9300 ?
C16 H16 0.9300 ?
C13 H13 0.9300 ?
C11 H11 0.9300 ?
C21 C22 1.232(7) ?
C21 H21 0.9300 ?
C22 H22A 0.9300 ?
C22 H22B 0.9300 ?
C24 H24A 0.9700 ?
C24 H24B 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C4 H4 O6 1_545 0.93 2.65 3.333(5) 131.0
C5 H5 O5 1_545 0.93 2.65 3.278(5) 125.1
C20 H20 O6 1_545 0.93 2.50 3.336(4) 150.0
C11 H11 Cl1 2_766 0.93 2.98 3.640(4) 129.3
C24 H24B O2 1_655 0.97 2.28 3.189(6) 156.3
