Hydrothermal synthesis, crystal structure and aqueous stability of two cadmium arsenate phases, CdNH4(HAsO4)OH and Cd5H2(AsO4)4·4H2O
Christopher D. Johnson; Janet M. S. Skakle; Magnus G. Johnston; Jörg Feldmann; Donald E. Macphee; J. Mater. Chem. 13 (2003) 1429–1432; doi:10.1039/b302154h

data_7204614
_publ_section_title
;
 Hydrothermal synthesis, crystal structure and aqueous stability of two
 cadmium arsenate phases, CdNH4(HAsO4)OH and Cd5H2(AsO4)4&#x00B7;4H2O
;
_journal_issue                   6
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              1429
_journal_page_last               1432
_journal_paper_doi               10.1039/b302154h
_journal_volume                  13
_journal_year                    2003
_chemical_formula_moiety         'H6 As Cd N O5'
_chemical_formula_sum            'As Cd H6 N O5'
_chemical_formula_weight         284.35
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.682(4)
_cell_length_b                   6.0098(12)
_cell_length_c                   5.1917(10)
_cell_measurement_reflns_used    1424
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     551.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
Ortex in OSCAIL (McArdle, 1994, 2000)
ATOMS (Dowty, 1999)
ORTEP-III for Windows (Farrugia, 1999)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       \f-\w
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5288
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    9.849
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.0006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0293P)^2^] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                791
_reflns_number_total             1068
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b302154h.txt
_cod_data_source_block           cj3
_cod_original_cell_volume        551.68(19)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'H6 As Cd N O5'
_cod_database_code               7204614