Ruthenium polypyridine complexes of tris-(2-pyridyl)-1,3,5-triazine—unusual building blocks for the synthesis of photochemical molecular devices
Schwalbe, Matthias; Karnahl, Michael; Görls, Helmar; Chartrand, Daniel; Laverdiere, Francois; Hanan, Garry S.; Tschierlei, Stefanie; Dietzek, Benjamin; Schmitt, Michael; Popp, Jürgen; Vos, Johannes G.; Rau, Sven; Dalton Transactions  (2009) 4012–4022; doi:10.1039/b822550h

data_7001301
_publ_section_title
;
 Ruthenium polypyridine complexes of
 tris-(2-pyridyl)-1,3,5-triazine---unusual building blocks for the
 synthesis of photochemical molecular devices
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4012
_journal_page_last               4022
_journal_paper_doi               10.1039/b822550h
_journal_year                    2009
_chemical_formula_moiety         '2(C54 H61 Cl N10 O Pd Ru), C3 H6 O, 4(F6 P)'
_chemical_formula_sum            'C55.5 H64 Cl F12 N10 O1.5 P2 Pd Ru'
_chemical_formula_weight         1428.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.111(10)
_cell_angle_beta                 82.694(10)
_cell_angle_gamma                72.580(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2435(18)
_cell_length_b                   16.388(2)
_cell_length_c                   19.131(3)
_cell_measurement_reflns_used    19728
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.90
_cell_volume                     3245.6(9)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.1661
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19728
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         13569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.2441
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+10.8557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2351
_refine_ls_wR_factor_ref         0.3142
_reflns_number_gt                5543
_reflns_number_total             13569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822550h.txt
_cod_data_source_block           FO3502
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' 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_original_cell_volume        3245.5(8)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C55.50 H64 Cl F12 N10 O1.50 P2 Pd Ru'
_cod_database_code               7001301