Tris(<i>N</i>,<i>N</i>-diethylcarbamato-κ^2^<i>S</i>,<i>S</i>')arsenic(III)
Feng Li; Handong Yin; Jun Zhai; Daqi Wang; Acta Crystallographica Section E 62 (2006) m2205–m2207; doi:10.1107/S1600536806031540

data_2210057
_publ_section_title
;
 Tris(<i>N</i>,<i>N</i>-diethylcarbamato-\k^2^<i>S</i>,<i>S</i>')arsenic(III)
;
_journal_coeditor_code           AT2076
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2205
_journal_page_last               m2207
_journal_paper_doi               10.1107/S1600536806031540
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[As (C5 H10 N1 S2)3]'
_chemical_formula_moiety         'C15 H30 As N3 S6'
_chemical_formula_sum            'C15 H30 As N3 S6'
_chemical_formula_weight         519.70
_chemical_name_systematic
;
Tris(N,N-diethylcarbamato-\k^2^S,S')arsenic(III)
;
_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                 100.990(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.868(5)
_cell_length_b                   8.389(3)
_cell_length_c                   18.548(6)
_cell_measurement_reflns_used    4083
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.454
_cell_measurement_theta_min      2.615
_cell_volume                     2423.8(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12134
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  0.5960
_exptl_absorpt_correction_T_min  0.5692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.463
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0397P)^2^+1.0408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                3141
_reflns_number_total             4257
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2076.cif
_cod_data_source_block           I
_cod_original_cell_volume        2423.9(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210057
_cod_database_fobs_code          2210057