Beat over the Old Ground with New Strategy: Engineering As···As Interaction in Arsenite-Based Dawson Cluster β-[W18O54(AsO3)2](6-).
Han, Qiuxia; Sun, Xueping; Li, Jie; Ma, Pengtao; Niu, Jingyang; Inorganic chemistry 53 (2014) 2006–2011; doi:10.1021/ic402179u

data_4337266
_publ_section_title
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 Beat over the Old Ground with New Strategy: Engineering
 As&#x00B7;&#x00B7;&#x00B7;As Interaction in Arsenite-Based Dawson Cluster
 \b-[W18O54(AsO3)2](6-).
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_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2006
_journal_page_last               2011
_journal_paper_doi               10.1021/ic402179u
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C168 H134 As4 N28 Ni5 O130 W36'
_chemical_formula_weight         11836.86
_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                 106.093(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.186(2)
_cell_length_b                   33.138(4)
_cell_length_c                   23.420(3)
_cell_measurement_reflns_used    9055
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.46
_cell_volume                     12815(3)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65322
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    17.045
_exptl_absorpt_correction_T_max  0.1494
_exptl_absorpt_correction_T_min  0.0870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             10628
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.506
_refine_diff_density_min         -3.573
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1583
_refine_ls_number_reflns         22427
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1109P)^2^+194.8345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2053
_reflns_number_gt                14100
_reflns_number_total             22427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402179u_si_001.cif
_cod_data_source_block           njy1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4337266