Aqua(2,2'-bipyridine)(2,2':6',2''-terpyridine)ruthenium(II) bis(perchlorate)
Qvortrup, Katrine; McKenzie, Christine J.; Bond, Andrew D.; Acta Crystallographica Section E 63 (2007) m1400–m1401; doi:10.1107/S1600536807015504

data_2213428
_publ_section_title
;
 Aqua(2,2'-bipyridine)(2,2':6',2''-terpyridine)ruthenium(II)
 bis(perchlorate)
;
_journal_coeditor_code           KP2096
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1400
_journal_page_last               m1401
_journal_paper_doi               10.1107/S1600536807015504
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ru (C10 H8 N2) (C15 H11 N3) (H2 O1)] (Cl O4)2'
_chemical_formula_moiety         'C25 H21 N5 O Ru 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C25 H21 Cl2 N5 O9 Ru'
_chemical_formula_weight         707.44
_chemical_name_systematic
;
Aqua(2,2'-bipyridine)(2,2':6',2''-terpyridine)ruthenium(II) bis(perchlorate)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   15.1483(8)
_cell_length_b                   10.8842(5)
_cell_length_c                   32.5725(15)
_cell_measurement_reflns_used    4642
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      2.39
_cell_volume                     5370.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            48758
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         3.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.658
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5070
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0562P)^2^+6.5715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                3234
_reflns_number_total             5070
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2096.cif
_cod_data_source_block           I
_cod_database_code               2213428
_cod_database_fobs_code          2213428