Evidence for Cation-Controlled Excited-State Localization in a Ruthenium Polypyridyl Compound.
Beauvilliers, Evan E.; Meyer, Gerald J.; Inorganic chemistry 55 (2016) 7517–7526; doi:10.1021/acs.inorgchem.6b00876

data_4348024
_publ_section_title
;
 Evidence for Cation-Controlled Excited-State Localization in a Ruthenium
 Polypyridyl Compound.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7517
_journal_page_last               7526
_journal_paper_doi               10.1021/acs.inorgchem.6b00876
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C32 H22 N6 O4 Ru'
_chemical_formula_sum            'C32 H22 N6 O4 Ru'
_chemical_formula_weight         655.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                90
_cell_angle_beta                 130.597(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.771(4)
_cell_length_b                   13.1530(14)
_cell_length_c                   15.402(2)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.77
_cell_measurement_theta_min      3.78
_cell_volume                     3502.7(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22634
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         3.780
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.956
_exptl_absorpt_correction_T_max  0.7101
_exptl_absorpt_correction_T_min  0.4712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0748 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.6636.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 2744 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.141(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6116
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0405P)^2^+5.2277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                5957
_reflns_number_total             6116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00876_si_002.cif
_cod_data_source_block           x1407010
_cod_original_cell_volume        3502.6(9)
_cod_database_code               4348024
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.623
_shelx_estimated_absorpt_t_min   0.449
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C25(H25), C28(H28), C31(H31), C32(H32)
;
_shelx_res_checksum              32388
_shelx_hkl_checksum              59887
_olex2_submission_original_sample_id EEB-A49-R
_olex2_submission_special_instructions 'No special instructions were received'