Modulating the Light Switch by 3MLCT-3ππ* State Interconversion
Brigitte R. Spencer; Brian J. Kraft; Chris G. Hughes; Maren Pink; Jeffrey M. Zaleski; Inorganic Chemistry 49 (2010) 11333–11345; doi:10.1021/ic1011617

data_4317286
_publ_section_title
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 Modulating the Light Switch by 3MLCT-3\p\p* State Interconversion
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11333
_journal_page_last               11345
_journal_paper_doi               10.1021/ic1011617
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Ru C54 H32 N8, 2(P F6)'
_chemical_formula_sum            'C54 H32 F12 N8 P2 Ru'
_chemical_formula_weight         1183.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                60.595(8)
_cell_angle_beta                 71.780(16)
_cell_angle_gamma                86.394(17)
_cell_formula_units_Z            4
_cell_length_a                   14.372(3)
_cell_length_b                   20.469(8)
_cell_length_c                   20.794(8)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.730
_cell_measurement_theta_min      4.816
_cell_volume                     5031(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'KappaSmart at ChemMatCARS'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 '2 x 2 array of 1K CCD plates'
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Kappa, Bruker'
_diffrn_measurement_method       phi-scans
_diffrn_radiation_monochromator  'Diamond 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           ~AgK\a
_diffrn_radiation_wavelength     0.56356
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_sigmaI/netI    0.1851
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63137
_diffrn_reflns_theta_full        20.17
_diffrn_reflns_theta_max         20.17
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.9801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.003
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1287
_refine_ls_number_reflns         17098
_refine_ls_number_restraints     418
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.2022
_refine_ls_R_factor_gt           0.0980
_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^)+(0.1623P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.3050
_reflns_number_gt                6460
_reflns_number_total             17098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011617_si_002.cif
_cod_data_source_block           01506
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        5032(3)
_cod_database_code               4317286