Isotope effect of crystal water on emission lifetime of Ru(dbb)2(CN)2·2H2O (dbb = 4,4′-di-tert-butyl-2,2′-bipyridine) crystal
Shinozaki, Kazuteru; Tenmyo, Kazuhiro; Suzuki, Takayoshi; RSC Advances 3 (2013) 7579–; doi:10.1039/c3ra23362f

data_7238933
_publ_section_title
;
 Isotope effect of crystal water on emission lifetime of
 Ru(dbb)2(CN)2&#x00B7;2H2O (dbb =
 4,4&#x2032;-di-tert-butyl-2,2&#x2032;-bipyridine) crystal
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              7579
_journal_paper_doi               10.1039/c3ra23362f
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C38 H48 N6 Ru, 2(H2 O)'
_chemical_formula_sum            'C38 H52 N6 O2 Ru'
_chemical_formula_weight         725.93
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7475(6)
_cell_length_b                   11.7784(6)
_cell_length_c                   35.4048(12)
_cell_measurement_reflns_used    35827
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.10
_cell_volume                     7400.9(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Ortep-3 for win'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      195(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            69845
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_correction_T_min  0.9129
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   NUMABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.879
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+8.4577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                5860
_reflns_number_total             8462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra23362f.txt
_cod_data_source_block           RudbbCNm78
_cod_original_cell_volume        7401.0(5)
_cod_database_code               7238933