Controlling Ground and Excited State Properties through Ligand Changes in Ruthenium Polypyridyl Complexes.
Ashford, Dennis L.; Glasson, Christopher R. K.; Norris, Michael R.; Concepcion, Javier J.; Keinan, Shahar; Brennaman, M. Kyle; Templeton, Joseph L.; Meyer, Thomas J.; Inorganic chemistry 53 (2014) 5637–5646; doi:10.1021/ic500408j

data_4338474
_publ_section_title
;
 Controlling Ground and Excited State Properties through Ligand Changes in
 Ruthenium Polypyridyl Complexes.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5637
_journal_page_last               5646
_journal_paper_doi               10.1021/ic500408j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C31 H23 N7 Ru S, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C33 H26 Cl2 N8 O8 Ru S'
_chemical_formula_weight         866.65
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-02-22
_audit_creation_method
;
  Olex2 1.1-beta
  (compiled Feb 15 2011 20:38:53, GUI svn.r3494)
;
_cell_angle_alpha                70.210(2)
_cell_angle_beta                 79.219(2)
_cell_angle_gamma                76.201(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1095(2)
_cell_length_b                   12.6614(3)
_cell_length_c                   17.4806(4)
_cell_measurement_reflns_used    3920
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      65.44
_cell_measurement_theta_min      3.78
_cell_volume                     1829.86(8)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'smtbx-flip (Bourhis, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14241
_diffrn_reflns_theta_full        66.40
_diffrn_reflns_theta_max         66.40
_diffrn_reflns_theta_min         2.70
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.875
_exptl_absorpt_correction_T_max  0.8306
_exptl_absorpt_correction_T_min  0.3862
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS-2008/1 (Bruker,2008) was used for absorption correction.
 R(int) was 0.0691 before and 0.0555 after correction.
 The Ratio of minimum to maximum transmission is 0.4650.
 The \l/2 correction factor is 0.0015
;
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_recrystallization_method 'From CH3CN/Ether'
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+1.6141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                5095
_reflns_number_total             5940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500408j_si_001.cif
_cod_data_source_block           x1102017
_cod_depositor_comments          'Adding full bibliography for 4338474.cif.'
_cod_original_cell_volume        1829.86(7)
_cod_database_code               4338474