(2,2'-Bipyridine-4,4'-dicarboxylic acid-κ^2^<i>N</i>,<i>N</i>')chlorido(2,2':6',2''-terpyridyl-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')ruthenium(II) perchlorate ethanol monosolvate monohydrate
Nielsen, Anne; McKenzie, Christine J.; Bond, Andrew D.; Acta Crystallographica Section E 68 (2012) m77–m78; doi:10.1107/S1600536811054195

data_2233216
_publ_section_title
;
 (2,2'-Bipyridine-4,4'-dicarboxylic
 acid-\k^2^<i>N</i>,<i>N</i>')chlorido(2,2':6',2''-terpyridyl-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')ruthenium(II)
 perchlorate ethanol monosolvate monohydrate
;
_journal_coeditor_code           IS5031
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m77
_journal_page_last               m78
_journal_paper_doi               10.1107/S1600536811054195
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ru Cl (C15 H11 N3) (C12 H8 N2 O4)] Cl O4, C2 H6 O, H2 O'
_chemical_formula_moiety         'C27 H19 Cl N5 O4 Ru +, Cl O4 -, C2 H6 O, H2 O'
_chemical_formula_sum            'C29 H27 Cl2 N5 O10 Ru'
_chemical_formula_weight         777.53
_chemical_name_systematic
;
(2,2'-Bipyridine-4,4'-dicarboxylic
acid-\k^2^<i>N</i>,<i>N</i>')chlorido(2,2':6',2''-terpyridyl-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')ruthenium(II) perchlorate ethanol
monosolvate 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                90.913(2)
_cell_angle_beta                 104.110(2)
_cell_angle_gamma                97.677(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7132(5)
_cell_length_b                   11.9207(7)
_cell_length_c                   15.9015(8)
_cell_measurement_reflns_used    8777
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.47
_cell_volume                     1585.44(15)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_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      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker--Nonius X8 APEXII CCD'
_diffrn_measurement_method       'thin-slice \w and \f 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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22443
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         3.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.738
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+1.3719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                4978
_reflns_number_total             5961
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5031.cif
_cod_data_source_block           I
_cod_database_code               2233216
_cod_database_fobs_code          2233216