Arsenicin A, A Natural Polyarsenical: Synthesis and Crystal Structure
Lu, Di; Rae, A. David; Salem, Geoff; Weir, Michelle L.; Willis, Anthony C.; Wild, S. Bruce; Organometallics 29 (2010) 32–; doi:10.1021/om900998q

data_4067528
_publ_section_title
;
 Arsenicin A, A Natural Polyarsenical: Synthesis and Crystal Structure
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              32
_journal_paper_doi               10.1021/om900998q
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        local
_chemical_formula_moiety         'C3 H6 As4 O3'
_chemical_formula_sum            'C3 H6 As4 O3'
_chemical_formula_weight         389.77
_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
_audit_creation_date             09-08-28
_audit_creation_method           CRYSTALS_ver_12.85
_audit_update_record
;
2009-08-28 - Report on C3 H6 As4 O3
             by Anthony C. Willis
             for   Di Lu and S. Bruce Wild

2009-08-31 - passes checkcif tests with minor warnings

;
_cell_angle_alpha                118.772(3)
_cell_angle_beta                 90.380(3)
_cell_angle_gamma                90.766(3)
_cell_formula_units_Z            4
_cell_length_a                   7.3954(6)
_cell_length_b                   11.4072(10)
_cell_length_c                   11.5554(9)
_cell_measurement_reflns_used    14932
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     854.30(12)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14095
_diffrn_reflns_theta_full        26.980
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.755
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.459
_exptl_absorpt_correction_T_max  0.173
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.01
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001135
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 6.39P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1823
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1823
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3081
_reflns_number_total             3884
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.57
_oxford_diffrn_Wilson_scale      4.13
_oxford_refine_ls_r_factor_ref   0.0748
_oxford_refine_ls_scale          1.615(17)
_oxford_reflns_number_all        3884
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '8281223 wil0901a'
_cod_data_source_file            om900998q_si_001.cif
_cod_data_source_block           wil0901a
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4067528