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_7001300
_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_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety
'C54 H60 N10 Ru, 0.5(C4 H10 O), 0.5(C2 H6 O), 2(F6 P)'
_chemical_formula_sum            'C57 H68 F12 N10 O P2 Ru'
_chemical_formula_weight         1300.22
_chemical_name_common
;
bis(4,4'-di-tert-butyl-2,2'-bipyridine)-tris(2-
pyridyl)triazine Ruthenium(ii) bishexafluorophosphate hema ethanol hema
ethyl acetate solvate
;
_chemical_name_systematic
;
bis(4,4'-di-tert-butyl-2,2'-bipyridine)-tris(2-pyridyl)triazine Ruthenium(II)
bishexafluorophosphate hema ethanol hema ethyl acetate solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.768(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5169(5)
_cell_length_b                   29.5879(10)
_cell_length_c                   15.6987(6)
_cell_measurement_reflns_used    63062
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.38
_cell_measurement_theta_min      3.25
_cell_volume                     6123.2(4)
_computing_cell_refinement       'APEX II (Bruker, 2006)'
_computing_data_collection       'APEX II (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            96934
_diffrn_reflns_theta_full        67.89
_diffrn_reflns_theta_max         67.89
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.295
_exptl_absorpt_correction_T_max  0.64897
_exptl_absorpt_correction_T_min  0.5037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         10993
_refine_ls_number_restraints     791
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+15.6900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                10086
_reflns_number_total             10993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b822550h.txt
_cod_data_source_block           gar171
_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.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7001300