The Zintl ion [As7]2?: an example of an electron-deficient Asx radical anion
Sukhendu Mandal; Ran Liu; Arthur C. Reber; Meichun Qian; Hector M. Saavedra; Xianglin Ke; Peter Schiffer; Saikat Sen; Paul S. Weiss; Shiv N. Khanna; Ayusman Sen; Chem.Commun. 47 (2011) 3126–; doi:10.1039/c0cc03219k

data_7106083
_publ_section_title
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 The Zintl ion [As7]2?: an example of an electron-deficient Asx radical
 anion
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_journal_name_full               Chem.Commun.
_journal_page_first              3126
_journal_paper_doi               10.1039/c0cc03219k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         '2(C18 H36 K N2 O6), C4 H8 O, As7'
_chemical_formula_sum            'C40 H80 As7 K2 N4 O13'
_chemical_formula_weight         1427.72
_chemical_name_common            Arsenidecluster
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.376(5)
_cell_angle_beta                 96.120(6)
_cell_angle_gamma                100.964(5)
_cell_formula_units_Z            2
_cell_length_a                   10.862(3)
_cell_length_b                   12.933(4)
_cell_length_c                   21.592(6)
_cell_measurement_temperature    120(2)
_cell_volume                     2874.1(14)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23518
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    4.221
_exptl_absorpt_correction_T_max  0.8167
_exptl_absorpt_correction_T_min  0.5171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.230
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                7758
_reflns_number_total             11211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03219K.TXT
_cod_data_source_block           arsenidecluster
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2873.9(13)
_cod_database_code               7106083