Metal arsonate polymers of Cd, Zn, Ag and Pb supported by 4-aminophenylarsonic acid
Lesikar-Parrish, Leslie A.; Neilson, Robert H.; Richards, Anne F.; Journal of Solid State Chemistry 198 (2013) 424–432; doi:10.1016/j.jssc.2012.10.027

data_1562768
_publ_section_title
;
 Metal arsonate polymers of Cd, Zn, Ag and Pb supported by
 4-aminophenylarsonic acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              424
_journal_page_last               432
_journal_paper_doi               10.1016/j.jssc.2012.10.027
_journal_volume                  198
_journal_year                    2013
_chemical_formula_moiety         'C6 H8 As Cd Cl2 N O3, 2(H2 O)'
_chemical_formula_sum            'C6 H12 As Cd Cl2 N O5'
_chemical_formula_weight         436.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.566(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5596(3)
_cell_length_b                   12.2339(5)
_cell_length_c                   13.2932(5)
_cell_measurement_reflns_used    2994
_cell_measurement_temperature    173.20(10)
_cell_measurement_theta_max      29.1895
_cell_measurement_theta_min      3.0366
_cell_volume                     1228.17(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.20(10)
_diffrn_detector_area_resol_mean 10.3281
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -4.00   46.00   1.0000   31.0000
omega____ theta____ kappa____ phi______ frames
    -       12.8069   38.0000  150.0000 50

  2 omega  -32.00   92.00   1.0000   31.0000
omega____ theta____ kappa____ phi______ frames
    -       12.8069   19.0000   60.0000 124

  3 omega  -33.00   10.00   1.0000   31.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.5882  -88.0000  175.0000 43
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0687247000
_diffrn_orient_matrix_UB_12      -0.0311997000
_diffrn_orient_matrix_UB_13      -0.0205141000
_diffrn_orient_matrix_UB_21      0.0616582000
_diffrn_orient_matrix_UB_22      0.0418757000
_diffrn_orient_matrix_UB_23      0.0131572000
_diffrn_orient_matrix_UB_31      0.0173883000
_diffrn_orient_matrix_UB_32      -0.0251011000
_diffrn_orient_matrix_UB_33      0.0475488000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5939
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.890
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.618
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                2204
_reflns_number_total             2484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-198-424.cif
_cod_data_source_block           ar556b
_cod_database_code               1562768
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32