Li~4~Ru~2~OCl~10~·10H~2~O: crystal structure, magnetic properties and bonding interactions in ruthenium-oxo complexes
Mudiyanselage, Ranuri S Dissanayaka; Marshall, Madalynn; Kong, Tai; Xie, Weiwei; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620010914

data_2108663
_publ_section_title
;
 Li~4~Ru~2~OCl~10~&#x00B7;10H~2~O: crystal structure, magnetic properties
 and bonding interactions in ruthenium-oxo complexes
;
_journal_coeditor_code           RM5038SUP1
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620010914
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'Cl10 H20 Li4 O11 Ru2'
_chemical_formula_weight         780.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                78.551(2)
_cell_angle_beta                 80.825(2)
_cell_angle_gamma                72.1629(19)
_cell_formula_units_Z            2
_cell_length_a                   8.0548(6)
_cell_length_b                   10.7806(8)
_cell_length_c                   13.7195(11)
_cell_measurement_reflns_used    63759
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      35.250
_cell_measurement_theta_min      1.523
_cell_volume                     1105.28(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63759
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.250
_diffrn_reflns_theta_min         1.523
_exptl_absorpt_coefficient_mu    2.613
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   xprep
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       regular
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.7469
_exptl_transmission_factor_min   0.6499
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         9864
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+1.3455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8673
_reflns_number_total             9864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rm5038sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'H20 Cl10 Li4 O11 Ru2'
_cod_database_code               2108663
_shelx_estimated_absorpt_t_min   0.3457
_shelx_estimated_absorpt_t_max   0.7457
_shelxl_version_number           2013-4
_shelx_res_checksum              36947
_shelx_hkl_checksum              18161
_cod_database_fobs_code 2108663