<i>cyclo</i>-Tetra-μ-oxido-tetrakis[3-nitro-4-hydroxyphenylarsenic(III)]
Lloyd, Nicholas C.; Nicholson, Brian K.; Acta Crystallographica Section E 63 (2007) m2573–m2573; doi:10.1107/S1600536807044728

data_2215555
_publ_section_title
;
 <i>cyclo</i>-Tetra-\m-oxido-tetrakis[3-nitro-4-hydroxyphenylarsenic(III)]
;
_journal_coeditor_code           HY2082
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2573
_journal_page_last               m2573
_journal_paper_doi               10.1107/S1600536807044728
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[As4 O4 (C6 H4 N O3)4]'
_chemical_formula_moiety         'C24 H16 As4 N4 O16'
_chemical_formula_sum            'C24 H16 As4 N4 O16'
_chemical_formula_weight         916.09
_chemical_name_common
;
3-Nitro-4-hydroxyphenylarsenic(III) oxide cyclic tetramer
;
_chemical_name_systematic
;
cyclo-Tetra-\m-oxido-tetra[3-nitro-4-hydroxyphenylarsenic(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                 98.2860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1289(2)
_cell_length_b                   31.6743(9)
_cell_length_c                   13.0217(4)
_cell_measurement_reflns_used    4805
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2909.64(15)
_computing_cell_refinement       'SAINT (Bruker 2001)'
_computing_data_collection       'SMART (Bruker 2001)'
_computing_data_reduction        'SAINT (Bruker 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \w 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  0.1135
_diffrn_reflns_av_sigmaI/netI    0.1400
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16032
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    4.642
_exptl_absorpt_correction_T_max  0.8011
_exptl_absorpt_correction_T_min  0.5238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.913
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+6.0469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                3294
_reflns_number_total             5490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2082.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215555
_cod_database_fobs_code          2215555