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_7204615
_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         'H10 As4 Cd5 O20'
_chemical_formula_sum            'As4 Cd5 H10 O20'
_chemical_formula_weight         1191.76
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.369(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.382(2)
_cell_length_b                   9.7192(13)
_cell_length_c                   9.9791(13)
_cell_measurement_reflns_used    5723
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.44
_cell_measurement_theta_min      2.31
_cell_volume                     1771.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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      120(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.402
_diffrn_measured_fraction_theta_max 0.402
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6928
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5553
_diffrn_reflns_theta_full        29.44
_diffrn_reflns_theta_max         29.44
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.302
_refine_diff_density_min         -1.899
_refine_diff_density_rms         0.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+9.4738P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                2206
_reflns_number_total             2246
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b302154h.txt
_cod_data_source_block           revision
_cod_original_cell_volume        1771.9(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'H10 As4 Cd5 O20'
_cod_database_code               7204615