Reversible and pH dependent photophysical properties of mixed-ligand Ru(II) complexes containing 2,2'-bipyridine and nitrosobarbiturate: Experimental and theoretical approach
Namrata Dixit; Stanislav Zalis; Biswajit Maiti; Lallan Mishra; Inorganica Chimica Acta 404 (2013) 123–130; doi:

data_1517748
_publ_section_title
;
 Reversible and pH dependent photophysical properties of mixed-ligand
 Ru(II) complexes containing 2,2'-bipyridine and nitrosobarbiturate:
 Experimental and theoretical approach
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              123
_journal_page_last               130
_journal_volume                  404
_journal_year                    2013
_chemical_formula_sum            'C24 H20 F6 N7 O5 P Ru'
_chemical_formula_weight         732.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.340(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.307(3)
_cell_length_b                   14.9475(13)
_cell_length_c                   16.7720(14)
_cell_measurement_reflns_used    2578
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.6255
_cell_measurement_theta_min      3.1080
_cell_volume                     5463.2(10)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1765
_diffrn_reflns_av_sigmaI/netI    0.1241
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16994
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_correction_T_min  0.8867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.413
_refine_diff_density_min         -1.975
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0574
_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^)+(0.1037P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1762
_reflns_number_gt                3002
_reflns_number_total             4803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-404-123-130-1.cif
_cod_data_source_block           bhu085
_cod_original_cell_volume        5463.1(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1517748