Luminescence of Ruthenium Halide Complexes Containing a Hemilabile Phosphine Pyrenyl Ether Ligand
Matkovich, Kristin M.; Thorne, Lisa M.; Wolf, Michael O.; Pace, Tamara C. S.; Bohne, Cornelia; Patrick, Brian O.; Inorganic Chemistry 45 (2006) 4610–4618; doi:10.1021/ic051795j

data_4331897
_publ_section_title
;
 Luminescence of Ruthenium Halide Complexes Containing a Hemilabile
 Phosphine Pyrenyl Ether Ligand
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4610
_journal_page_last               4618
_journal_paper_doi               10.1021/ic051795j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C38 H31 O P'
_chemical_formula_weight         534.60
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.276(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.212(3)
_cell_length_b                   15.1160(10)
_cell_length_c                   7.6453(7)
_cell_measurement_reflns_used    1595
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.05
_cell_measurement_theta_min      2.16
_cell_volume                     2769.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            19826
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.0213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                1961
_reflns_number_total             3588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051795jsup1.cif
_cod_data_source_block           mw040
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4331897