Heteroleptic Dipyrrin/Bipyridine Complexes of Ruthenium(II)
Serena J. Smalley; Mark R. Waterland; Shane G. Telfer; Inorganic Chemistry 48 (2009) 13–15; doi:10.1021/ic8016497

data_4301115
_publ_section_title
;
Heteroleptic Dipyrrin/Bipyridine Complexes of Ruthenium(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13
_journal_page_last               15
_journal_paper_doi               10.1021/ic8016497
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '(C36 H26 N6 O2 Ru1), (C1 H4 O1), 6(O1 H2)'
_chemical_formula_sum            'C37 H42 N6 O9 Ru'
_chemical_formula_weight         815.83
_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                108.0700(10)
_cell_angle_beta                 90.1170(10)
_cell_angle_gamma                92.8580(10)
_cell_formula_units_Z            2
_cell_length_a                   8.76980(10)
_cell_length_b                   12.46720(10)
_cell_length_c                   17.3089(2)
_cell_measurement_reflns_used    10000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      0.992
_cell_volume                     1796.58(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXL
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73884
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.9241
_exptl_absorpt_correction_T_min  0.8807
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.814
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         10474
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+3.4577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                9232
_reflns_number_total             10474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8016497_si_002.cif
_cod_data_source_block           1b
_cod_database_code               4301115