The three-dimensional intermolecular network formed <i>via</i> water molecules in <i>trans</i>-bis(nitrito-κ<i>N</i>)tetrakis(pyridine-κ<i>N</i>)ruthenium(II) dihydrate
Buron-Le Cointe, Marylise; Cormary, Beno\?ît; Toupet, Loïc; Malfant, Isabelle; Acta Crystallographica Section C 67 (2011) m375–m377; doi:10.1107/S0108270111044672

data_2018327
_publ_section_title
;
 The three-dimensional intermolecular network formed <i>via</i> water
 molecules in
 <i>trans</i>-bis(nitrito-\k<i>N</i>)tetrakis(pyridine-\k<i>N</i>)ruthenium(II)
 dihydrate
;
_journal_coeditor_code           MX3053
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m375
_journal_page_last               m377
_journal_paper_doi               10.1107/S0108270111044672
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ru (N O2)2 (C5 H5 N1)4] , 2H2 O'
_chemical_formula_moiety         'C20 H20 N6 O4 Ru, 2(H2 O)'
_chemical_formula_sum            'C20 H24 N6 O6 Ru'
_chemical_formula_weight         545.52
_chemical_name_systematic
;
<i>trans</i>-bis(nitrito-\k<i>N</i>)tetrakis(pyridine-\k<i>N</i>)ruthenium(II)
dihydrate
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.3418(2)
_cell_length_b                   16.3418(2)
_cell_length_c                   16.6448(2)
_cell_measurement_reflns_used    3452
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.0
_cell_volume                     4445.07(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 19.64
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Xcalibur diffractometer with Sapphire 3 CCD area detector'
_diffrn_measurement_method       \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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17299
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.94118
_exptl_absorpt_correction_T_min  0.88573
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(PLATON; Spek, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1221
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                907
_reflns_number_total             1221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mx3053.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               2018327
_cod_database_fobs_code          2018327