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_2018478
_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 (C9 H21 N3) (C12 H12 N2 O2) (H2 O)] (Cl O4)2, 2H2 O'
_chemical_formula_moiety         'C21 H35 N5 O3 Ru 2+, 2(Cl O4 -), 2(H2 O)'
_chemical_formula_sum            'C21 H39 Cl2 N5 O13 Ru'
_chemical_formula_weight         741.54
_chemical_name_systematic
;
aqua(4,4'-dimethoxy-2,2'-bipyridine)(1,4,7-trimethyl-1,4,7-
triazacyclononane)ruthenium(II) bis(perchlorate) dihydrate
;
_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                92.464(7)
_cell_angle_beta                 96.740(7)
_cell_angle_gamma                103.386(8)
_cell_formula_units_Z            2
_cell_length_a                   8.1705(6)
_cell_length_b                   10.3825(11)
_cell_length_c                   18.1967(15)
_cell_measurement_reflns_used    4349
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.9702
_cell_measurement_theta_min      3.5321
_cell_volume                     1487.4(2)
_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 16.1
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18945
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.997
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6429
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                4889
_reflns_number_total             6429
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gz3210.cif
_cod_data_source_block           II
_cod_database_code               2018478
_cod_database_fobs_code          2018478