Large Cation-Anion Materials Based on Trinuclear Ruthenium(III) Salts of Keggin and Wells-Dawson Anions Having Water-Filled Channels
Masooma Ibrahim; Michael H. Dickman; Andreas Suchopar; Ulrich Kortz; Inorganic Chemistry 48 (2009) 1649–1654; doi:10.1021/ic802096v

data_4301503
_publ_contact_author_address
;
School of Engineering and Science,
Jacobs University,
P.O. Box 750 561,
28725 Bremen, Germany
;
_publ_contact_author_name        'Ulrich Kortz'
_publ_section_title
;
Large Cation-Anion Materials Based on Trinuclear Ruthenium(III) Salts of
Keggin and Wells-Dawson Anions Having Water-Filled Channels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1649
_journal_page_last               1654
_journal_paper_doi               10.1021/ic802096v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C12 H53 K2 Mo12 O70 Ru3 Si'
_chemical_formula_weight         2878.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.990(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4232(9)
_cell_length_b                   17.9103(7)
_cell_length_c                   31.6511(18)
_cell_measurement_reflns_used    6489
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      3.84
_cell_volume                     8052.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.2323
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            135680
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  0.8445
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5492
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.001
_refine_diff_density_min         -2.257
_refine_diff_density_rms         0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         11508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0813
_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^)+(0.1570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2426
_reflns_number_gt                7280
_reflns_number_total             11508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802096v_si_002_4.cif
_cod_data_source_block           K-3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8052.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301503