Controlled Aggregation of ME8n- Binary Anions (M = Cr, Mo; E = As, Sb) into One-Dimensional Arrays: Structures, Magnetism and Spectroscopy
Banu Kesanli; James Fettinger; Bryan Eichhorn; Journal of the American Chemical Society 125 (2003) 7367–7376; doi:10.1021/ja034207e

data_4113817
_publ_section_title
;
 Controlled Aggregation of ME8n- Binary Anions (M = Cr, Mo; E = As, Sb)
 into One-Dimensional Arrays: Structures, Magnetism and Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7367
_journal_page_last               7376
_journal_paper_doi               10.1021/ja034207e
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C54 H108 As8 Cr N6 Na3 O18'
_chemical_formula_weight         1849.79
_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                90.2330(10)
_cell_angle_beta                 94.4800(10)
_cell_angle_gamma                97.4030(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9526(5)
_cell_length_b                   16.2725(5)
_cell_length_c                   16.4417(6)
_cell_measurement_temperature    193(2)
_cell_volume                     3690.2(2)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33278
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.798
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       Block
_exptl_crystal_F_000             1878
_exptl_crystal_size_max          0.621
_exptl_crystal_size_mid          0.421
_exptl_crystal_size_min          0.357
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         16832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0457P)^2^+2.2760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                12790
_reflns_number_total             16832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja034207esi20030122_012809.cif
_cod_data_source_block           '[Na(crypt)]3CrAs8'
_cod_database_code               4113817