Mg~2~Ru~2~Cl~10~O·16H~2~O
Boufas, Sihem; Merazig, Hocine; Bendjeddou, Lamia; Dénés, Georges; Beghidja, Adel; Acta Crystallographica Section C 63 (2007) i7–i9; doi:10.1107/S0108270106050839

data_2015724
_publ_section_title
;
 Mg~2~Ru~2~Cl~10~O&#x00B7;16H~2~O
;
_journal_coeditor_code           BC3021
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i7
_journal_page_last               i9
_journal_paper_doi               10.1107/S0108270106050839
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Mg2 Ru2 Cl10 O, 16H2 O'
_chemical_formula_moiety         '2(H12 Mg O6) 2+, Cl10 O Ru2 4-, 4(H2 O)'
_chemical_formula_structural     'Mg2 Ru2 Cl10 O,  16H2 O'
_chemical_formula_sum            'Cl10 H32 Mg2 O17 Ru2'
_chemical_formula_weight         906.88
_chemical_name_systematic
;
dimagnesium \m-oxo-bis(pentachlororuthenate(IV) hexadecahydrate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 95.499(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.256(2)
_cell_length_b                   16.343(3)
_cell_length_c                   10.647(5)
_cell_measurement_reflns_used    4491
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.29
_cell_volume                     1430.0(8)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) 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      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\w or \f scans?'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8087
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Sheldrick, 1990)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.656
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0098P)^2^+0.1594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                2295
_reflns_number_total             2918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' Cl10 H32 Mg2 O17 Ru2 '
_cod_database_code               2015724
_cod_database_fobs_code          2015724