Bis(4'-chloro-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')ruthenium(II) dichloride dihydrate
Wang, Ying; Jiao, Rui; Qiu, Xiang-Lei; Wang, Jian; Huang, Wei; Acta Crystallographica Section E 68 (2012) m777–m778; doi:10.1107/S1600536812021459

data_2235224
_publ_section_title
;
 Bis(4'-chloro-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')ruthenium(II)
 dichloride dihydrate
;
_journal_coeditor_code           RZ2748
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m777
_journal_page_last               m778
_journal_paper_doi               10.1107/S1600536812021459
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ru (C15 H10 Cl N3)2] Cl2, 2H2 O'
_chemical_formula_moiety         'C30 H20 Cl2 N6 Ru 2+, 2(Cl -), 2(H2 O)'
_chemical_formula_sum            'C30 H24 Cl4 N6 O2 Ru'
_chemical_formula_weight         743.42
_chemical_name_systematic
;
Bis(4'-chloro-2,2':6',2''-terpyridine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')ruthenium(II) dichloride dihydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1367(5)
_cell_length_b                   16.2964(7)
_cell_length_c                   17.8995(8)
_cell_measurement_reflns_used    8095
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.545
_cell_measurement_theta_min      2.276
_cell_volume                     2956.8(2)
_computing_cell_refinement       'SAINT (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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15880
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.8805
_exptl_absorpt_correction_T_min  0.8501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.422
_refine_ls_abs_structure_details 'Flack (1983), 2475 Friedel pairs'
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5166
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                4736
_reflns_number_total             5166
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2748.cif
_cod_data_source_block           I
_cod_database_code               2235224
_cod_database_fobs_code          2235224