Optimized synthesis of a tert-butyl-phenyl-substituted tetrapyridophenazine ligand and its Ru(ii) complexes and determination of dimerization behaviour of the complexes through supramolecular "Fingerhakel".
Ritter, K.; Pehlken, C.; Sorsche, D.; Rau, S.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8889–8905; doi:10.1039/c5dt00214a

data_1518964
_publ_section_title
;
 Optimized synthesis of a tert-butyl-phenyl-substituted
 tetrapyridophenazine ligand and its Ru(ii) complexes and determination of
 dimerization behaviour of the complexes through supramolecular
 &quot;Fingerhakel&quot;.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8889
_journal_page_last               8905
_journal_paper_doi               10.1039/c5dt00214a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C80 H84 N10 Ru, 2(F6 P),5.5(C H2 Cl2)'
_chemical_formula_sum            'C85.5 H95 Cl11 F12 N10 P2 Ru'
_chemical_formula_weight         2043.67
_chemical_name_common            Rutpphz(tbp)2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-02-27T16:01:40-00:00
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;
2015-02-27 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_volume                     19422.5(9)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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        CrysAlisPro, Agilent Technologies,
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3385
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_diffrn_orient_matrix_UB_13      0.0285638
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_diffrn_orient_matrix_UB_22      0.0278135
_diffrn_orient_matrix_UB_23      0.0168763
_diffrn_orient_matrix_UB_31      -0.0157827
_diffrn_orient_matrix_UB_32      0.0136106
_diffrn_orient_matrix_UB_33      -0.0176989
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -56
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_min         3.408
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.75716
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        CrysAlisPro, Agilent Technologies,
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        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
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_exptl_crystal_description       prism
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.496
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         19815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0863P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.151
_reflns_number_gt                14046
_reflns_number_total             19815
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00214a2.cif
_cod_data_source_block           Rutpphz(tbp)2
_cod_depositor_comments
'Adding full bibliography for 1518963--1518971.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C85.50 H95 Cl11 F12 N10 P2 Ru'
_cod_database_code               1518964