Mono- and dinuclear ruthenium(ii) 1,6,7,12-tetraazaperylene complexes.
Brietzke, Thomas; Mickler, Wulfhard; Kelling, Alexandra; Holdt, Hans-Jürgen; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2788–2797; doi:10.1039/c2dt11805j

data_7018188
_publ_section_title
;
 Mono- and dinuclear ruthenium(ii) 1,6,7,12-tetraazaperylene complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2788
_journal_page_last               2797
_journal_paper_doi               10.1039/c2dt11805j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C52 H56 N8 2+ , F12 P2 2- , C9 H18 O3 , H1 O0.5'
_chemical_formula_sum            'C61 H75 F12 N8 O3.5 P2 Ru'
_chemical_formula_weight         1367.30
_chemical_name_common
;
bis(4,4'-Ditertbutyl-2,2'-bipyridyl)(1,6,7,12-
tetraazaperylene)-ruthenium(ii) bis(hexafluorophosphate)
;
_chemical_name_systematic
;
bis(4,4'-Ditertbutyl-2,2'-bipyridyl)(1,6,7,12-tetraazaperylene)-ruthenium(ii)
bis(hexafluorophosphate)

;
_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                67.838(7)
_cell_angle_beta                 81.554(7)
_cell_angle_gamma                75.338(7)
_cell_formula_units_Z            2
_cell_length_a                   11.6866(10)
_cell_length_b                   16.5502(16)
_cell_length_c                   18.6083(17)
_cell_measurement_reflns_used    15631
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      1.46
_cell_volume                     3219.4(5)
_computing_cell_refinement       'X-AREA (Stoe, 2002)'
_computing_data_collection       'X-AREA (Stoe, 2006)'
_computing_data_reduction        'X-RED32 (Stoe, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      ' 180 frames, detector distance = 120 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method, delta omega = 1.0 deg'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20910
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.9339
_exptl_absorpt_correction_T_min  0.9333
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         10650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0378P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                6877
_reflns_number_total             10650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11805j.txt
_cod_data_source_block           brie8i
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_original_formula_sum        'C61 H75 F12 N8 O3.50 P2 Ru'
_cod_database_code               7018188