Reactivity of a heterocyclic As–Se compound with metal salts: syntheses and structures of the first copper complexes and of new alkali metal salts containing As–Se anions
Zell, Thomas; Shi, Weifeng; Langer, Robert; Ponikiewski, Lukasz; Rothenberger, Alexander; Dalton Transactions  (2008) 932–937; doi:10.1039/b715947a

data_7003404
_publ_section_title
;
 Reactivity of a heterocyclic As--Se compound with metal salts:
 syntheses and structures of the first copper complexes and of new
 alkali metal salts containing As--Se anions
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              932
_journal_page_last               937
_journal_paper_doi               10.1039/b715947a
_journal_year                    2008
_chemical_formula_sum            'C140 H126 As6 Cl8 Cu8 P8 Se8'
_chemical_formula_weight         3929.29
_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                76.153(3)
_cell_angle_beta                 70.301(3)
_cell_angle_gamma                69.693(3)
_cell_formula_units_Z            2
_cell_length_a                   18.8226(7)
_cell_length_b                   20.8206(8)
_cell_length_c                   21.6135(9)
_cell_measurement_reflns_used    49252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      1.37
_cell_volume                     7406.8(5)
_computing_cell_refinement       'stoe x-area'
_computing_data_collection       'stoe x-area'
_computing_data_reduction        'stoe x-area'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'stoe ipds 2'
_diffrn_measurement_method       rotation
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59429
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    4.699
_exptl_absorpt_correction_T_max  0.4533
_exptl_absorpt_correction_T_min  0.3330
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'stoe x-red32'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.566
_refine_diff_density_min         -1.922
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1255
_refine_ls_number_reflns         30240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0775P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                18749
_reflns_number_total             30240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715947a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003404