Steric and electronic tuning of the reactivity of [RuII(terpy)(N^N)Cl]Cl complexes
Chrzanowska, Marta; Katafias, Anna; Kozakiewicz, Anna; van Eldik, Rudi; Inorganica Chimica Acta 504 (2020) 119449–; doi:10.1016/j.ica.2020.119449

data_1565279
_publ_section_title
;
 Steric and electronic tuning of the reactivity of [RuII(terpy)(N^N)Cl]Cl
 complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119449
_journal_paper_doi               10.1016/j.ica.2020.119449
_journal_volume                  504
_journal_year                    2020
_chemical_formula_moiety         'C27 H23 Cl2 N5 O2 Ru'
_chemical_formula_sum            'C27 H23 Cl2 N5 O2 Ru'
_chemical_formula_weight         621.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 113.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.121(5)
_cell_length_b                   13.885(3)
_cell_length_c                   15.907(3)
_cell_measurement_reflns_used    6161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8510
_cell_measurement_theta_min      2.4370
_cell_volume                     5299(2)
_computing_cell_refinement       'Oxford Diffraction CrysAlis'
_computing_data_collection       'Oxford Diffraction CrysAlis'
_computing_data_reduction        'Oxford Diffraction CrysAlis'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2564
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.744
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2001
_diffrn_reflns_av_unetI/netI     0.1471
_diffrn_reflns_Laue_measured_fraction_full 0.837
_diffrn_reflns_Laue_measured_fraction_max 0.744
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15199
_diffrn_reflns_point_group_measured_fraction_full 0.837
_diffrn_reflns_point_group_measured_fraction_max 0.744
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.522
_diffrn_reflns_theta_min         2.398
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Oxford Diffraction CrysAlis'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       plate
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.053
_refine_diff_density_max         2.087
_refine_diff_density_min         -2.349
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1920
_refine_ls_R_factor_gt           0.1289
_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/[\s^2^(Fo^2^)+(0.1494P)^2^+152.6720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3070
_refine_ls_wR_factor_ref         0.3500
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3094
_reflns_number_total             5010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-504-119449.cif
_cod_data_source_block           rufen_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565279
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2014-3
_shelx_res_checksum              74322
_shelx_hkl_checksum              81058