Hydrogen bonding and structure of Ba~2~Ru~2~Cl~10~O·10H~2~O
Boufas, Sihem; Hadjadj, Nasr-Eddine; Merazig, Hocine; Moliterni , Anna Grazia; Altomare, Angela; Acta Crystallographica Section C 63 (2007) i60–i62; doi:10.1107/S0108270107029551

data_2016077
_publ_section_title
;
 Hydrogen bonding and structure of Ba~2~Ru~2~Cl~10~O&#x00B7;10H~2~O
;
_journal_coeditor_code           BC3046
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i60
_journal_page_last               i62
_journal_paper_doi               10.1107/S0108270107029551
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ba2 Ru2 Cl10 O, 10H2 O'
_chemical_formula_moiety         'Ba2 Ru2 Cl10 O, 10(H2 O)'
_chemical_formula_structural     'Ba2Ru2Cl10O,  10H20 '
_chemical_formula_sum            'Ba2 Cl10 H20 O11 Ru2'
_chemical_formula_weight         1027.48
_chemical_name_systematic
;
dibarium \m-oxo-bis(pentachlororuthenate(IV)) decahydrate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 124.559(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9386(18)
_cell_length_b                   8.8654(7)
_cell_length_c                   16.0560(15)
_cell_measurement_reflns_used    2096
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      5.0
_cell_volume                     2454.5(4)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'EVAL (Nonius, 2002)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1998) and ATOMS (Dowty, 1995)'
_computing_publication_material
'WinGX (Farrugia, 1999) and Parst (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10480
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.494
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Sheldrick, 1996 or 1990???)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.78
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.533
_refine_diff_density_min         -1.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2488
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+9.3433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                2103
_reflns_number_total             2488
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3046.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016077