Bis[bis(4,4'-dimethyl-2,2'-bipyridine)(10,11,12,13-tetrahydrodipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)ruthenium(II)] tetrakis(perchlorate) acetonitrile disolvate monohydrate
Zeng, ChengHui; Li, ZhengZheng; Liang, ZhenHua; Liu, YunJun; Wu, Fuhai; Acta Crystallographica Section E 66 (2010) m552–m553; doi:10.1107/S1600536810014005

data_2225757
_publ_section_title
;
 Bis[bis(4,4'-dimethyl-2,2'-bipyridine)(10,11,12,13-tetrahydrodipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)ruthenium(II)]
 tetrakis(perchlorate) acetonitrile disolvate monohydrate
;
_journal_coeditor_code           BG2339
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m552
_journal_page_last               m553
_journal_paper_doi               10.1107/S1600536810014005
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Ru (C12 H12 N2)2 (C18 H14 N4)]2 (Cl O4)4, 2C2 H3 N, H2 O'
_chemical_formula_moiety
'2(C42 H38 N8 Ru 2+), 4(Cl O4 -), 2(C2 H3 N), H2 O'
_chemical_formula_sum            'C88 H84 Cl4 N18 O17 Ru2'
_chemical_formula_weight         2009.67
_chemical_name_systematic
;
bis[bis(4,4'-dimethyl-2,2'-bipyridine)(10,11,12,13-tetrahydrodipyrido[3,2-
<i>a</i>:2',3'-<i>c</i>]phenazine)ruthenium(II)] tetrakis(perchlorate)
acetonitrile disolvate monohydrate
;
_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                94.767(2)
_cell_angle_beta                 91.553(3)
_cell_angle_gamma                94.068(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8883(15)
_cell_length_b                   15.2555(18)
_cell_length_c                   22.659(3)
_cell_measurement_reflns_used    8166
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.17
_cell_volume                     4426.1(9)
_computing_cell_refinement       'SAINTT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33829
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.8903
_exptl_absorpt_correction_T_min  0.8634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.592
_refine_diff_density_min         -1.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         17010
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0534
_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^)+(0.08P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                13351
_reflns_number_total             17010
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2339.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1   '
_cod_database_code               2225757
_cod_database_fobs_code          2225757