Synthesis, crystal structure and water oxidation activity of [Ru(terpy)(bipy)Cl]+ complexes: influence of ancillary ligands on O2 generation
Dhiman, Rekha; Singh, Namita; Ugale, Bharat; Nagaraja, C. M.; RSC Adv. 7 (2017) 39325–; doi:10.1039/C7RA07186H

data_7228899
_publ_section_title
;
 Synthesis, crystal structure and water oxidation activity of
 [Ru(terpy)(bipy)Cl]+ complexes: influence of ancillary ligands on O2
 generation
;
_journal_issue                   62
_journal_name_full               'RSC Adv.'
_journal_page_first              39325
_journal_paper_doi               10.1039/C7RA07186H
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C32 H25 Cl F6 N5 P Ru S'
_chemical_formula_sum            'C32 H25 Cl F6 N5 P Ru S'
_chemical_formula_weight         793.12
_chemical_name_common            'Ru-Terpy- bipy'
_chemical_name_systematic        Ru-Terpy-bipy
_chemical_properties_physical    ', Light-sensitive,Photo-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1kkxvw
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-29 deposited with the CCDC.
2017-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.347(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0582(6)
_cell_length_b                   19.8028(9)
_cell_length_c                   11.9764(6)
_cell_measurement_reflns_used    7608
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.1
_cell_volume                     3071.5(3)
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_molecular_graphics    'Ortep, Pluton, Mercury, Olex2'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.233
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2354
_diffrn_reflns_av_unetI/netI     0.2016
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54801
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         2.057
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1592
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol-Dichloromethane'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.589
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.2014
_refine_ls_R_factor_gt           0.0796
_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^)+(0.0920P)^2^+5.0296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.2026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3873
_reflns_number_total             7608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra07186h2.cif
_cod_data_source_block           Compound1
_cod_database_code               7228899
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10887