Synthesis and characterization of regioselective substituted tetrapyridophenazine ligands and their Ru(II) complexes.
Karnahl, Michael; Tschierlei, Stefanie; Kuhnt, Christian; Dietzek, Benjamin; Schmitt, Michael; Popp, Jürgen; Schwalbe, Matthias; Krieck, Sven; Görls, Helmar; Heinemann, Frank W.; Rau, Sven; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2359–2370; doi:10.1039/b917484b

data_7024471
_publ_section_title
;
 Synthesis and characterization of regioselective substituted
 tetrapyridophenazine ligands and their Ru(II) complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2359
_journal_page_last               2370
_journal_paper_doi               10.1039/b917484b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '2(C60 H58 Br2 N10 Ru),3(C3 H6 O),4(F6 P)'
_chemical_formula_sum            'C64.5 H67 Br2 F12 N10 O1.5 P2 Ru'
_chemical_formula_weight         1557.11
_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                96.501(2)
_cell_angle_beta                 102.542(4)
_cell_angle_gamma                106.290(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3267(5)
_cell_length_b                   18.3922(12)
_cell_length_c                   20.7064(13)
_cell_measurement_reflns_used    23385
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      4.29
_cell_volume                     3620.6(4)
_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 0.972
_diffrn_measured_fraction_theta_max 0.939
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.1174
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23385
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         4.29
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         15657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1073P)^2^+9.6169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2620
_reflns_number_gt                8511
_reflns_number_total             15657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917484b.txt
_cod_data_source_block           FO3019
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C64.50 H67 Br2 F12 N10 O1.50 P2 Ru'
_cod_database_code               7024471