Titanium thiosalicylate complexes: functional metalloligands for the construction of redox-active heterometallic architectures.
Fandos, Rosa; Bruña, Sonia; Hernández, Carolina; Otero, Antonio; Rodríguez, Ana; Ruiz, María José; Terreros, Pilar; Cuadrado, Isabel; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15391–15398; doi:10.1039/c8dt02641f

data_7047752
_publ_section_title
;
 Titanium thiosalicylate complexes: functional metalloligands for the
 construction of redox-active heterometallic architectures.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15391
_journal_page_last               15398
_journal_paper_doi               10.1039/c8dt02641f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C26 H23 O6 Rh S2 Ti, 0.25(C H2 Cl2)'
_chemical_formula_sum            'C26.25 H23.5 Cl0.5 O6 Rh S2 Ti'
_chemical_formula_weight         667.60
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-09-09 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.483(4)
_cell_angle_beta                 92.381(3)
_cell_angle_gamma                90.819(3)
_cell_formula_units_Z            4
_cell_length_a                   8.1284(4)
_cell_length_b                   15.5849(9)
_cell_length_c                   21.5096(12)
_cell_measurement_reflns_used    521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      11.48
_cell_measurement_theta_min      2.283
_cell_volume                     2722.1(3)
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD area detector, APEX'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47052
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_min         2.312
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.639
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         9596
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0063P)^2^+35.0403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7254
_reflns_number_total             9596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02641f2.cif
_cod_data_source_block           4_C312_sq
_cod_depositor_comments
'Adding full bibliography for 7047752--7047754.cif.'
_cod_original_formula_sum        'C26.25 H23.50 Cl0.50 O6 Rh S2 Ti'
_cod_database_code               7047752
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.875
_shelxl_version_number           2013-4
_shelx_res_checksum              13069
_shelx_fab_checksum              1790