Static and Dynamic Quenching of Ru(II) Polypyridyl Excited States by Iodide
Marton, Andras; Clark, Christopher C.; Srinivasan, Ramya; Freundlich, Robert E.; Narducci Sarjeant, Amy A.; Meyer, Gerald J.; Inorganic Chemistry 45 (2006) 362–369; doi:10.1021/ic051467j

data_4331725
_publ_section_title
;
 Static and Dynamic Quenching of Ru(II) Polypyridyl Excited States by
 Iodide
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              362
_journal_page_last               369
_journal_paper_doi               10.1021/ic051467j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C36 H32 N6 O4 Ru, I2, O'
_chemical_formula_sum            'C36 H32 I2 N6 O5 Ru'
_chemical_formula_weight         983.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Jan 27 11:26:09 2005'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.829(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9326(10)
_cell_length_b                   23.378(2)
_cell_length_c                   13.2564(16)
_cell_measurement_reflns_used    6664
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.86
_cell_measurement_theta_min      1.72
_cell_volume                     3605.7(6)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' phi omega scans'
_diffrn_orient_matrix_UB_11      -0.0095837703
_diffrn_orient_matrix_UB_12      -0.0295403780
_diffrn_orient_matrix_UB_13      -0.0108689363
_diffrn_orient_matrix_UB_21      0.0038095294
_diffrn_orient_matrix_UB_22      0.0047679324
_diffrn_orient_matrix_UB_23      -0.0519555961
_diffrn_orient_matrix_UB_31      0.0600852296
_diffrn_orient_matrix_UB_32      -0.0050195774
_diffrn_orient_matrix_UB_33      0.0139231523
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24288
_diffrn_reflns_resolution_max    0.83
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.83
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.19829
_exptl_absorpt_correction_T_max  0.94511
_exptl_absorpt_correction_T_min  0.60911
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)
(compiled Oct 19 2004,12:04:41)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.19582
_exptl_crystal_size_mid          0.07436
_exptl_crystal_size_min          0.01323
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+24.3069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                5170
_reflns_number_total             6561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051467jsup1.cif
_cod_data_source_block           Ru-i2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4331725
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)
(compiled Oct 19 2004,12:04:41)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)
(compiled Oct 19 2004,12:04:41)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)
(compiled Oct 19 2004,12:04:41)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)
(compiled Oct 19 2004,12:04:41)
;
_cell_measurement_resolution_max 0.67
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Meyer Lab'
_jhu_submitting_scientist        'Andras Marton'
_jhu_scientist_phone             x6-6842
_jhu_scientist_email             am@jhu.edu
_jhu_identifying_number          x0099
_jhu_xray_labbook                74
_jhu_crystalization_labbook      n.a.
_jhu_crystalization_solvent      'Ethanol, Ether, Water'
_jhu_crystalization_method       'Vapor Diffusion'
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              3