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_4307758
_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            'C25 H17 N5'
_chemical_formula_weight         387.44
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.6740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1596(3)
_cell_length_b                   19.6271(10)
_cell_length_c                   16.2744(9)
_cell_measurement_reflns_used    6823
_cell_measurement_temperature    180(1)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.42
_cell_volume                     1954.16(18)
_computing_cell_refinement       SAINTPLUS
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      180(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       SAINTPLUS
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17785
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9787
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Face-indexed analytical'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle plate'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    'refined, isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                2773
_reflns_number_total             3855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0622609si20061128_060002.cif
_cod_data_source_block           gh990m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Integration' changed
to 'integration' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307758