<i>catena</i>-Poly[[[dichlorido(pyridin-1-ium-3-yl)arsenic(III)]-μ-chlorido] monohydrate]
Reck, Lukas; Schmitt, Wolfgang; Acta Crystallographica Section E 68 (2012) m1437–m1438; doi:10.1107/S1600536812042882

data_2236981
_publ_section_title
;
 <i>catena</i>-Poly[[[dichlorido(pyridin-1-ium-3-yl)arsenic(III)]-\m-chlorido]
 monohydrate]
;
_journal_coeditor_code           NK2180
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1437
_journal_page_last               m1438
_journal_paper_doi               10.1107/S1600536812042882
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[As Cl3 (C5 H5 N)], H2 O'
_chemical_formula_moiety         'C5 H5 As Cl3 N, H2 O'
_chemical_formula_sum            'C5 H7 As Cl3 N O'
_chemical_formula_weight         278.39
_chemical_name_common
'dichloro-3-pyridylarsine hydrochloride hydrate'
_chemical_name_systematic
;
<i>catena</i>-Poly[[[dichlorido(pyridin-1-ium-3-yl)arsenic(III)]-\m-chlorido]
monohydrate]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           46
_space_group_name_Hall           'I -2a -2a'
_space_group_name_H-M_alt        'I m 2 a'
_symmetry_space_group_name_Hall  'I -2a -2a'
_symmetry_space_group_name_H-M   'I m 2 a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2107(9)
_cell_length_b                   8.5812(9)
_cell_length_c                   13.2046(14)
_cell_measurement_reflns_used    2911
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.216
_cell_measurement_theta_min      2.831
_cell_volume                     930.37(17)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3423
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    4.458
_exptl_absorpt_correction_T_max  0.4693
_exptl_absorpt_correction_T_min  0.3407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.282
_refine_ls_abs_structure_details 'Flack (1983), 529 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1184
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0554P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                1167
_reflns_number_total             1184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nk2180.cif
_cod_data_source_block           global
_cod_database_code               2236981