Chlorido(4,4'-dimethoxy-2,2'-bipyridine)(1,4,7-trimethyl-1,4,7-triazacyclononane)ruthenium(II) perchlorate acetonitrile disolvate and aqua(4,4'-dimethoxy-2,2'-bipyridine)(1,4,7-trimethyl-1,4,7-triazacyclononane)ruthenium(II) bis(perchlorate) dihydrate
Vera, Daniela B.; Osa Codesido, Nicolás; De Candia, Ariel G.; Alborés, Pablo; Slep, Leonardo D.; Acta Crystallographica Section C 68 (2012) m127–m130; doi:10.1107/S0108270112015259

data_2018477
_publ_section_title
;
 Chlorido(4,4'-dimethoxy-2,2'-bipyridine)(1,4,7-trimethyl-1,4,7-triazacyclononane)ruthenium(II)
 perchlorate acetonitrile disolvate and
 aqua(4,4'-dimethoxy-2,2'-bipyridine)(1,4,7-trimethyl-1,4,7-triazacyclononane)ruthenium(II)
 bis(perchlorate) dihydrate
;
_journal_coeditor_code           GZ3210
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m127
_journal_page_last               m130
_journal_paper_doi               10.1107/S0108270112015259
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ru Cl (C9 H21 N3) (C12 H12 N2 O2)] Cl O4, 2C2 H3 N'
_chemical_formula_moiety         'C21 H33 Cl N5 O2 Ru +, Cl O4 -, 2(C2 H3 N)'
_chemical_formula_sum            'C25 H39 Cl2 N7 O6 Ru'
_chemical_formula_weight         705.60
_chemical_name_systematic
;
Chlorido(4,4'-dimethoxy-2,2'-bipyridine)(1,4,7-trimethyl-1,4,7-
triazacyclononane)ruthenium(II) perchlorate acetonitrile disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.603(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.8073(9)
_cell_length_b                   12.3587(7)
_cell_length_c                   28.5276(18)
_cell_measurement_reflns_used    4271
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.8797
_cell_measurement_theta_min      3.5925
_cell_volume                     6207.6(6)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'DIAMOND (Crystal Impact, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            13768
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6674
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                3528
_reflns_number_total             6674
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gz3210.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018477
_cod_database_fobs_code          2018477