Crystal structure of a mononuclear Ru^II^ complex with a back-to-back terpyridine ligand: [RuCl(bpy)(tpy‒tpy)]^+^
Rein, Francisca N.; Chen, Weizhong; Scott, Brian L.; Rocha, Reginaldo C.; Acta Crystallographica Section E 71 (2015) 1017–1021; doi:10.1107/S2056989015014632

data_2241000
_publ_section_title
;
 Crystal structure of a mononuclear Ru^II^ complex with a back-to-back
 terpyridine ligand: [RuCl(bpy)(tpy--tpy)]^+^
;
_journal_coeditor_code           PK2553
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1017
_journal_page_last               1021
_journal_paper_doi               10.1107/S2056989015014632
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ru Cl (C10 H8 N2) (C30 H20 N6)] P F6'
_chemical_formula_moiety         'C40 H28 N8 Cl Ru +, F6 P -'
_chemical_formula_sum            'C40 H28 Cl F6 N8 P Ru'
_chemical_formula_weight         902.19
_chemical_name_systematic
'[6',6"-Bis(pyridin-2-yl)-2,2':4',4":2",2"'-quaterpyridine](2,2'-bipyridine)chloridoruthenium(II) hexafluoridophosphate'
_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                94.913(7)
_cell_angle_beta                 90.583(7)
_cell_angle_gamma                91.316(7)
_cell_formula_units_Z            2
_cell_length_a                   8.678(4)
_cell_length_b                   13.743(7)
_cell_length_c                   18.999(10)
_cell_measurement_reflns_used    1124
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      19.25
_cell_measurement_theta_min      2.35
_cell_volume                     2257(2)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2007)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.1093
_diffrn_reflns_av_sigmaI/netI    0.1525
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22054
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
One water, two acetonitrile, and one-half toluene per molecule.
;
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8243
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                4937
_reflns_number_total             8243
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2553sup1.cf
_cod_data_source_block           I
_cod_database_code               2241000
_cod_database_fobs_code 2241000