Agardite-(Y), Cu^2+^~6~Y(AsO~4~)~3~(OH)~6~·3H~2~O
Morrison, Shaunna M.; Domanik, Kenneth J.; Origlieri, Marcus J.; Downs, Robert T.; Acta Crystallographica Section E 69 (2013) i61–i62; doi:10.1107/S1600536813023477

data_2238575
_publ_section_title
;
 Agardite-(Y), Cu^2+^~6~Y(AsO~4~)~3~(OH)~6~&#x00B7;3H~2~O
;
_journal_coeditor_code           WM2763
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i61
_journal_page_last               i62
_journal_paper_doi               10.1107/S1600536813023477
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'Cu5.70 (Y0.69 Ca0.31) [(As0.83 P0.17)O4]3 (O H)6, 3H2 O '
_chemical_formula_sum            'As2.48 Ca0.31 Cu5.7 H12 O21 P0.51 Y0.69'
_chemical_formula_weight         985.85
_chemical_name_systematic
;
Hexacopper(II) calcium/yttrium tris(arsenate/phosphate)
hexahydroxide trihydrate
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.5059(5)
_cell_length_b                   13.5059(5)
_cell_length_c                   5.8903(2)
_cell_measurement_reflns_used    786
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.28
_cell_volume                     930.50(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'<i>XtalDraw</i> (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            20461
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.132
_exptl_absorpt_correction_T_max  0.7792
_exptl_absorpt_correction_T_min  0.3534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'acicular needle'
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.336
_refine_diff_density_min         -0.791
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         786
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+5.6747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                674
_reflns_number_total             786
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2763.cif
_cod_data_source_block           I
_cod_original_formula_sum        'As2.48 Ca0.31 Cu5.70 H12 O21 P0.51 Y0.69'
_cod_database_code               2238575
_cod_database_fobs_code          2238575