An organo-ruthenium grafted zinc-substituted tungstoarsenate
Bi, Li-Hua; Hou, Guang-Feng; Wu, Li-Xin; Kortz, Ulrich; CrystEngComm 11 (2009) 1532–; doi:10.1039/b905030b

data_7201102
_publ_section_title
;
 An organo-ruthenium grafted zinc-substituted tungstoarsenate
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1532
_journal_paper_doi               10.1039/b905030b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety
'C36 H36 As4 K3 Na9 O164 Ru6 W34 Zn8, 5(O), O2'
_chemical_formula_sum            'C18 H56 As2 K1.5 Na4.5 O84.5 Ru3 W17 Zn4'
_chemical_formula_weight         5626.71
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.05(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.345(4)
_cell_length_b                   21.607(4)
_cell_length_c                   26.322(5)
_cell_measurement_reflns_used    59139
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.00
_cell_volume                     9267(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.1583
_diffrn_reflns_av_sigmaI/netI    0.1299
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70840
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.399
_exptl_absorpt_correction_T_max  0.1739
_exptl_absorpt_correction_T_min  0.1347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9976
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.167
_refine_diff_density_min         -2.494
_refine_diff_density_rms         0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         16196
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                11308
_reflns_number_total             16196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905030b.txt
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-P 2yc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H56 As2 K1.50 Na4.50 O84.50 Ru3 W17 Zn4'
_cod_database_code               7201102