Aquabis(3-methoxy-2-pyridonato)(2,2':6',2''-terpyridine)ruthenium(II)‒acetonitrile‒water (1/1/1)
Kelson, Eric P.; Dean, Norman S.; Algarín, Edgar; Acta Crystallographica Section C 63 (2007) m108–m110; doi:10.1107/S0108270107004246

data_2015862
_publ_section_title
;Aquabis(3-methoxy-2-pyridonato)(2,2':6',2''-terpyridine)ruthenium(II)--acetonitrile--water
 (1/1/1)
;
_journal_coeditor_code           GZ3063
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m108
_journal_page_last               m110
_journal_paper_doi               10.1107/S0108270107004246
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ru (C6 H6 N O2)2 (C15 H11 N3) (H2 O)], C2 H3 N, H2 O'
_chemical_formula_moiety         'C27 H25 N5 O5 Ru, H2 O, C2 H3 N'
_chemical_formula_sum            'C29 H30 N6 O6 Ru'
_chemical_formula_weight         659.66
_chemical_name_systematic
;
Aquabis(3-methoxy-2-pyridonato)(2,2':6',2''-
terpyridine)ruthenium(II)--acetonitrile--water (1/1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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
_cell_angle_beta                 101.720(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5695(10)
_cell_length_b                   13.8950(16)
_cell_length_c                   22.229(3)
_cell_measurement_reflns_used    2855
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      2.13
_cell_volume                     2894.1(6)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Oxford Diffraction Sapphire 3CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55112
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.93
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.9437
_exptl_absorpt_correction_T_min  0.8629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.884
_refine_diff_density_min         -0.754
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8112
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+10.7726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                7939
_reflns_number_total             8112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3063.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015862
_cod_database_fobs_code          2015862