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_1562769
_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
'C36 H42 As6 Cl8 N6 O18 Zn8, 0.67(Cl3), 2(H6 O3), 0.33(O3)'
_chemical_formula_sum            'C36 H54 As6 Cl10 N6 O25 Zn8'
_chemical_formula_weight         2297.83
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.9915(3)
_cell_length_b                   13.9915(3)
_cell_length_c                   19.8160(7)
_cell_measurement_temperature    173(2)
_cell_volume                     3359.50(16)
_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      173.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10693
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         3.09
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.213
_exptl_absorpt_correction_T_max  0.6048
_exptl_absorpt_correction_T_min  0.2132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: SAINT+, 2001'
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         5.160
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2030
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0569P)^2^+24.4149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                1852
_reflns_number_total             2030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-198-424.cif
_cod_data_source_block           2
_cod_database_code               1562769