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_7003405
_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            'C108 H104 As4 Cu4 O3 P4 Se4'
_chemical_formula_weight         2443.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 105.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.736(5)
_cell_length_b                   15.659(3)
_cell_length_c                   26.355(5)
_cell_measurement_reflns_used    2591
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      1.4
_cell_volume                     9820(4)
_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      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.2432
_diffrn_reflns_av_sigmaI/netI    0.2910
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53681
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    3.792
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         17285
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.2359
_refine_ls_R_factor_gt           0.1077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.2131
_reflns_number_gt                6831
_reflns_number_total             17285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715947a.txt
_cod_data_source_block           2
_cod_original_cell_volume        9820(3)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7003405