Red-Emitting [Ru(bpy)2(N-N)](2+) Photosensitizers: Emission from a Ruthenium(II) to 2,2'-Bipyridine (3)MLCT State in the Presence of Neutral Ancillary "Super Donor" Ligands.
Pal, Amlan K.; Nag, Samik; Ferreira, Janaina G.; Brochery, Victor; La Ganga, Giuseppina; Santoro, Antonio; Serroni, Scolastica; Campagna, Sebastiano; Hanan, Garry S.; Inorganic chemistry 53 (2014) 1679–1689; doi:10.1021/ic4028332

data_4337354
_publ_section_title
;
 Red-Emitting [Ru(bpy)2(N-N)](2+) Photosensitizers: Emission from a
 Ruthenium(II) to 2,2'-Bipyridine (3)MLCT State in the Presence of Neutral
 Ancillary &quot;Super Donor&quot; Ligands.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1679
_journal_page_last               1689
_journal_paper_doi               10.1021/ic4028332
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C32 H32 N8 Ru, 2(F6 P)'
_chemical_formula_sum            'C32 H32 F12 N8 P2 Ru'
_chemical_formula_weight         919.67
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 130.121(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.6514(10)
_cell_length_b                   10.1520(3)
_cell_length_c                   26.1512(12)
_cell_measurement_reflns_used    20857
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.31
_cell_measurement_theta_min      3.40
_cell_volume                     7237.7(5)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, )'
_computing_data_collection       'APEX2  (Bruker AXS, 1)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, )'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.865
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48623
_diffrn_reflns_theta_full        87.57
_diffrn_reflns_theta_max         87.57
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    5.252
_exptl_absorpt_correction_T_max  0.8105
_exptl_absorpt_correction_T_min  0.4147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'red - violet'
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.297
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         7142
_refine_ls_number_restraints     955
_refine_ls_restrained_S_all      1.436
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1397P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                5287
_reflns_number_total             7142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic4028332_si_002.cif
_cod_data_source_block           jana19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (124
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (259
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (212
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7237.7(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4337354