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
Pinto, Miguel; Chakraborty, Indranil; Martinez-Gonzalez, Jorge; Mascharak, Pradip; Acta Crystallographica Section C 73 (2017) 923–929; doi:10.1107/S2053229617014644

data_2020912
_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) (C O)3] (C F3 S O3)'
_chemical_formula_moiety         'C22 H15 N3 O3 Re +, C F3 O3 S -'
_chemical_formula_sum            'C23 H15 F3 N3 O6 Re S'
_chemical_formula_weight         704.64
_chemical_name_systematic
'<i>fac</i>-Tricarbonyl[1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>'](4-vinylpyridine-\k<i>N</i>)rhenium(I) trifluoromethanesulfonate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.00(3)
_cell_angle_beta                 91.83(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   12.398(2)
_cell_length_b                   12.878(3)
_cell_length_c                   15.393(3)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      2.61
_cell_volume                     2456.4(8)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23150
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         2.611
_exptl_absorpt_coefficient_mu    5.099
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     913
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+1.7702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                4517
_reflns_number_total             5011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3097sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        2456.5(8)
_cod_database_code               2020912
_shelx_hkl_checksum              23715
_shelx_res_checksum              54041
_cod_database_fobs_code 2020912