Ruthenium(II) Complexes with Improved Photophysical Properties Based on Planar 4'-(2-Pyrimidinyl)-2,2':6',2''-terpyridine Ligands
Yuan-Qing Fang; Nicholas J. Taylor; François Laverdière; Garry S. Hanan; Frédérique Loiseau; Francesco Nastasi; Sebastiano Campagna; Hélène Nierengarten; Emmanuelle Leize-Wagner; Alain Van Dorsselaer; Inorganic Chemistry 46 (2007) 2854–2863; doi:10.1021/ic0622609

data_4307759
_publ_contact_author
;
 Garry S. Hanan
 Department of Chemistry
 Universite de Montreal 
 Montreal, Quebec, Canada
 H3T 1J4
 
;
_publ_contact_author_email       garry.hanan@umontreal.ca
_publ_contact_author_fax         '+ 514 343 2468 '
_publ_contact_author_phone       '+ 514 343 7056'
_publ_section_title
;
Ruthenium(II) Complexes with Improved Photophysical Properties Based on
Planar 4'-(2-Pyrimidinyl)-2,2':6',2''-terpyridine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2854
_journal_page_last               2863
_journal_paper_doi               10.1021/ic0622609
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C42 H26 F17 N10 O3 P2 Ru'
_chemical_formula_weight         1204.74
_chemical_name_systematic
; 
 ? 
;
_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                 109.739(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.267(2)
_cell_length_b                   25.158(4)
_cell_length_c                   14.348(2)
_cell_measurement_reflns_used    4397
_cell_measurement_temperature    447(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.56
_cell_volume                     4507.6(12)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    -
_computing_publication_material  -
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      173(1)
_diffrn_detector_area_resol_mean -
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  -
_diffrn_measurement_method       -
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22973
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  -0.0538
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sad.abs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-needle
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          '0.3 mm'
_exptl_crystal_size_mid          '0.1 mm'
_exptl_crystal_size_min          '0.03 mm'
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         7922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0652P)^2^+6.0094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                6235
_reflns_number_total             7922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0622609si20061128_060023.cif
_cod_data_source_block           gsh3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4307759